3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid

C21H27N2O5P — CID 54260175

IUPAC3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCOP(=O)(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C21H27N2O5P/c1-28-29(27,15-13-17-8-4-2-5-9-17)23-19(16-18-10-6-3-7-11-18)21(26)22-14-12-20(24)25/h2-11,19H,12-16H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t19-,29?/m0/s1
InChIKeyRCYHOERHQHZOJL-KCHZNAQISA-N
MW418.43 g/mol
LogP2.86
Rot. Bonds12

About 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid

3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 54260175) has the molecular formula C21H27N2O5P and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID54260175
Molecular FormulaC21H27N2O5P
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Name3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCOP(=O)(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C21H27N2O5P/c1-28-29(27,15-13-17-8-4-2-5-9-17)23-19(16-18-10-6-3-7-11-18)21(26)22-14-12-20(24)25/h2-11,19H,12-16H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t19-,29?/m0/s1
InChIKeyRCYHOERHQHZOJL-KCHZNAQISA-N
XLogP2.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
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CID 100959272
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
CID 89041039
(1S)-1-dimethoxyphosphoryl-3-phenylpropan-1-ol
CID 102595949
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
[1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
CID 22161457
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 54260175) is 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid is COP(=O)(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is RCYHOERHQHZOJL-KCHZNAQISA-N. The full InChI is InChI=1S/C21H27N2O5P/c1-28-29(27,15-13-17-8-4-2-5-9-17)23-19(16-18-10-6-3-7-11-18)21(26)22-14-12-20(24)25/h2-11,19H,12-16H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t19-,29?/m0/s1.
What are the key properties of 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid?
3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 418.43 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 54260175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).