(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C21H27N2O6P — CID 10071569

IUPAC(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H27N2O6P/c1-14(2)19(22-13-30(27,28)29)20(24)23-18(21(25)26)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,22H,12-13H2,1-2H3,(H,23,24)(H,25,26)(H2,27,28,29)/t18-,19-/m0/s1
InChIKeyNVOGZCACYSGYEQ-OALUTQOASA-N
MW434.43 g/mol
LogP2.21
Rot. Bonds10

About (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10071569) has the molecular formula C21H27N2O6P and a molecular weight of 434.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10071569
Molecular FormulaC21H27N2O6P
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H27N2O6P/c1-14(2)19(22-13-30(27,28)29)20(24)23-18(21(25)26)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,22H,12-13H2,1-2H3,(H,23,24)(H,25,26)(H2,27,28,29)/t18-,19-/m0/s1
InChIKeyNVOGZCACYSGYEQ-OALUTQOASA-N
XLogP2.21
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
CID 151763740
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 150773688
2-[[2-[[3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 123991972
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 175717417
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18224165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10071569) is (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is NVOGZCACYSGYEQ-OALUTQOASA-N. The full InChI is InChI=1S/C21H27N2O6P/c1-14(2)19(22-13-30(27,28)29)20(24)23-18(21(25)26)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,22H,12-13H2,1-2H3,(H,23,24)(H,25,26)(H2,27,28,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 434.43 g/mol, XLogP of 2.21, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10071569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).