(2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid

C17H20NO6P — CID 70082512

IUPAC(2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid
SMILESCOc1cc(C[C@@H](C(=O)O)N(C)P(=O)(O)O)ccc1-c1ccccc1
InChIInChI=1S/C17H20NO6P/c1-18(25(21,22)23)15(17(19)20)10-12-8-9-14(16(11-12)24-2)13-6-4-3-5-7-13/h3-9,11,15H,10H2,1-2H3,(H,19,20)(H2,21,22,23)/t15-/m0/s1
InChIKeyOAXXNIPFDHDGQX-HNNXBMFYSA-N
MW365.32 g/mol
LogP2.38
Rot. Bonds7

About (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid

(2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid (PubChem CID 70082512) has the molecular formula C17H20NO6P and a molecular weight of 365.32 g/mol. Its IUPAC name is (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid
PubChem CID70082512
Molecular FormulaC17H20NO6P
Molecular Weight365.32 g/mol
Exact Mass365.10
IUPAC Name(2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid
SMILESCOc1cc(C[C@@H](C(=O)O)N(C)P(=O)(O)O)ccc1-c1ccccc1
InChIInChI=1S/C17H20NO6P/c1-18(25(21,22)23)15(17(19)20)10-12-8-9-14(16(11-12)24-2)13-6-4-3-5-7-13/h3-9,11,15H,10H2,1-2H3,(H,19,20)(H2,21,22,23)/t15-/m0/s1
InChIKeyOAXXNIPFDHDGQX-HNNXBMFYSA-N
XLogP2.38
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid
CID 54260471
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid
CID 70061374
(2S)-2-[diphenylphosphoryl(methyl)amino]-3-phenylpropanoic acid
CID 71387585
S-methyl 3-methoxy-4-phenylbenzenecarbothioate
CID 19934709
4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid
CID 11616624
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 150245391
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid?
The IUPAC name of (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid (CID 70082512) is (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid?
The canonical SMILES for (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid is COc1cc(C[C@@H](C(=O)O)N(C)P(=O)(O)O)ccc1-c1ccccc1.
What is the InChIKey of (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid?
The InChIKey is OAXXNIPFDHDGQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20NO6P/c1-18(25(21,22)23)15(17(19)20)10-12-8-9-14(16(11-12)24-2)13-6-4-3-5-7-13/h3-9,11,15H,10H2,1-2H3,(H,19,20)(H2,21,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid?
(2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid has a molecular weight of 365.32 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid is sourced from PubChem (CID 70082512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).