3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C21H27N2O6P — CID 70051825

IUPAC3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCC(N(C)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)P(=O)(O)O
InChIInChI=1S/C21H27N2O6P/c1-15(30(27,28)29)23(2)19(21(26)22-13-12-20(24)25)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,22,26)(H,24,25)(H2,27,28,29)/t15?,19-/m0/s1
InChIKeyULMJFSXZFGZGSK-FUBQLUNQSA-N
MW434.43 g/mol
LogP2.31
Rot. Bonds10

About 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 70051825) has the molecular formula C21H27N2O6P and a molecular weight of 434.43 g/mol. Its IUPAC name is 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
PubChem CID70051825
Molecular FormulaC21H27N2O6P
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCC(N(C)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)P(=O)(O)O
InChIInChI=1S/C21H27N2O6P/c1-15(30(27,28)29)23(2)19(21(26)22-13-12-20(24)25)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,22,26)(H,24,25)(H2,27,28,29)/t15?,19-/m0/s1
InChIKeyULMJFSXZFGZGSK-FUBQLUNQSA-N
XLogP2.31
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
CID 70053612
3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70053893
3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
CID 173256295
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
[2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid
CID 70053133
5-(4-phenylphenyl)-4-(phosphonomethylamino)pentanoic acid
CID 19427743
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid
CID 70061374
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-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10100895

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 70051825) is 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is CC(N(C)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)P(=O)(O)O.
What is the InChIKey of 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is ULMJFSXZFGZGSK-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H27N2O6P/c1-15(30(27,28)29)23(2)19(21(26)22-13-12-20(24)25)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,22,26)(H,24,25)(H2,27,28,29)/t15?,19-/m0/s1.
What are the key properties of 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 434.43 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 70051825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).