6-(4-(Hydroxy-(4-nitro-phenoxy)-phosphoryl)-butyrylamino)-hexanoic acid
6-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]hexanoic acid
Molecular Identity
6-(4-(Hydroxy-(4-nitro-phenoxy)-phosphoryl)-butyrylamino)-hexanoic acid
6-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]hexanoic acid
PubChem CID: 449245
6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid is an organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is a monocarboxylic acid, a C-nitro compound and an organic phosphonate. It is functionally related to a hexanoic acid.
2D Structure
Properties
C16H23N2O8P
Molecular Formula
402.34
Molecular Weight
g/mol
402.1192
Exact Mass
Da
0.8
XLogP
Drug-like (Lipinski: < 5)
159
TPSA
May have limited oral absorption
3
H-Bond Donors
8
H-Bond Acceptors
543
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)OIsomeric SMILES
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)OSynonyms(17)
6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID6-(4-(Hydroxy-(4-nitro-phenoxy)-phosphoryl)-butyrylamino)-hexanoic acidRefChem:539365CHEBI:450686-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid6-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]hexanoic acid6-({4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}amino)hexanoic acid6-({4-[(R)-hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}amino)hexanoic acid1yejEpitope ID:164037PNFWYHHVZLGTMCKOR-UHFFFAOYSA-N6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acidDB08412PD004423
Data from PubChem (NCBI)
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Molecular Structure
6-(4-(Hydroxy-(4-nitro-phenoxy)-phosphoryl)-butyrylamino)-hexanoic acid
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Drug Network
Trials and conditions connected to 6-(4-(Hydroxy-(4-nitro-phenoxy)-phosphoryl)-butyrylamino)-hexanoic acid
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