2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid

C25H35N2O7P — CID 14630793

IUPAC2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1
InChIInChI=1S/C25H35N2O7P/c1-33-22-15-13-21(14-16-22)27(19-24(28)29)25(30)23(12-5-7-17-26)34-35(31,32)18-8-6-11-20-9-3-2-4-10-20/h2-4,9-10,13-16,23H,5-8,11-12,17-19,26H2,1H3,(H,28,29)(H,31,32)/t23-/m0/s1
InChIKeyLIKAUMUNPLRPGQ-QHCPKHFHSA-N
MW506.54 g/mol
LogP3.84
Rot. Bonds16

About 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid

2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid (PubChem CID 14630793) has the molecular formula C25H35N2O7P and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
PubChem CID14630793
Molecular FormulaC25H35N2O7P
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1
InChIInChI=1S/C25H35N2O7P/c1-33-22-15-13-21(14-16-22)27(19-24(28)29)25(30)23(12-5-7-17-26)34-35(31,32)18-8-6-11-20-9-3-2-4-10-20/h2-4,9-10,13-16,23H,5-8,11-12,17-19,26H2,1H3,(H,28,29)(H,31,32)/t23-/m0/s1
InChIKeyLIKAUMUNPLRPGQ-QHCPKHFHSA-N
XLogP3.84
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid
CID 14630797
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
CID 14630801
[2-(4-Methoxyanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2100449
2-[[2-Benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]acetic acid
CID 137647513
methyl (2S)-2-[[2-(4-methoxy-N-oxaldehydoylanilino)acetyl]amino]-3-phenylpropanoate
CID 129861351
Ethyl 2-[[2-(4-methoxyanilino)-2-phenylacetyl]amino]acetate
CID 135014536
[1-(4-Methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
CID 135065004
(2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide
CID 138978640
2-(N-benzyl-4-methoxyanilino)-2-oxoacetic acid
CID 177849874
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523964
[{2-[(4-Fluorobenzyl)amino]-2-oxoethyl}-(4-methoxyphenyl)amino]acetic acid
CID 25219955
[(2-{[2-(4-Fluorophenyl)ethyl]amino}-2-oxoethyl)-(4-methoxyphenyl)amino]acetic acid
CID 25219956

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid?
The IUPAC name of 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid (CID 14630793) is 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid?
The canonical SMILES for 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid is COc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1.
What is the InChIKey of 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid?
The InChIKey is LIKAUMUNPLRPGQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N2O7P/c1-33-22-15-13-21(14-16-22)27(19-24(28)29)25(30)23(12-5-7-17-26)34-35(31,32)18-8-6-11-20-9-3-2-4-10-20/h2-4,9-10,13-16,23H,5-8,11-12,17-19,26H2,1H3,(H,28,29)(H,31,32)/t23-/m0/s1.
What are the key properties of 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid?
2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid has a molecular weight of 506.54 g/mol, XLogP of 3.84, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid is sourced from PubChem (CID 14630793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).