2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid

C26H37N2O8P — CID 14630797

IUPAC2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1OC
InChIInChI=1S/C26H37N2O8P/c1-34-22-15-14-21(18-24(22)35-2)28(19-25(29)30)26(31)23(13-6-8-16-27)36-37(32,33)17-9-7-12-20-10-4-3-5-11-20/h3-5,10-11,14-15,18,23H,6-9,12-13,16-17,19,27H2,1-2H3,(H,29,30)(H,32,33)/t23-/m0/s1
InChIKeyICSYECGTOPPYSA-QHCPKHFHSA-N
MW536.56 g/mol
LogP3.84
Rot. Bonds17

About 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid

2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid (PubChem CID 14630797) has the molecular formula C26H37N2O8P and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid
PubChem CID14630797
Molecular FormulaC26H37N2O8P
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1OC
InChIInChI=1S/C26H37N2O8P/c1-34-22-15-14-21(18-24(22)35-2)28(19-25(29)30)26(31)23(13-6-8-16-27)36-37(32,33)17-9-7-12-20-10-4-3-5-11-20/h3-5,10-11,14-15,18,23H,6-9,12-13,16-17,19,27H2,1-2H3,(H,29,30)(H,32,33)/t23-/m0/s1
InChIKeyICSYECGTOPPYSA-QHCPKHFHSA-N
XLogP3.84
TPSA148.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid with MolForge

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Related Compounds

2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
CID 14630801
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 4430991
2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
CID 14630793
2-Benzyloxycarbonylamino-4-[carboxymethyl-(3,4-dimethoxy-phenyl)-carbamoyl]-butyric acid
CID 13937815
[2-(3,4-Dimethoxy-phenylcarbamoyl)-piperidin-1-yl]-acetic acid benzyl ester
CID 652404
2-({[(3,4-Dimethoxyphenyl)amino]carbonyl} amino)-3-phenylpropanoic acid
CID 4256900
2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
CID 14630791
2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid
CID 14630795
[(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid
CID 18611418
(3,4-Dimethoxyphenyl)-methyl-[3-(pentanoylamino)propyl]-(2-phenylethyl)azanium
CID 53765594
(2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid
CID 54174099
(2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid
CID 54557531

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid?
The IUPAC name of 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid (CID 14630797) is 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid?
The canonical SMILES for 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid is COc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1OC.
What is the InChIKey of 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid?
The InChIKey is ICSYECGTOPPYSA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37N2O8P/c1-34-22-15-14-21(18-24(22)35-2)28(19-25(29)30)26(31)23(13-6-8-16-27)36-37(32,33)17-9-7-12-20-10-4-3-5-11-20/h3-5,10-11,14-15,18,23H,6-9,12-13,16-17,19,27H2,1-2H3,(H,29,30)(H,32,33)/t23-/m0/s1.
What are the key properties of 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid?
2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid has a molecular weight of 536.56 g/mol, XLogP of 3.84, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid is sourced from PubChem (CID 14630797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).