(2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

C25H35N2O6P — CID 174426163

IUPAC(2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H35N2O6P/c1-18(2)16-21(26-23(34(31,32)33)15-14-19-10-6-4-7-11-19)24(28)27(3)22(25(29)30)17-20-12-8-5-9-13-20/h4-13,18,21-23,26H,14-17H2,1-3H3,(H,29,30)(H2,31,32,33)/t21-,22-,23?/m0/s1
InChIKeyZAGWWHOLIYMSOF-OJSMNCEXSA-N
MW490.54 g/mol
LogP3.28
Rot. Bonds13

About (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 174426163) has the molecular formula C25H35N2O6P and a molecular weight of 490.54 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID174426163
Molecular FormulaC25H35N2O6P
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name(2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H35N2O6P/c1-18(2)16-21(26-23(34(31,32)33)15-14-19-10-6-4-7-11-19)24(28)27(3)22(25(29)30)17-20-12-8-5-9-13-20/h4-13,18,21-23,26H,14-17H2,1-3H3,(H,29,30)(H2,31,32,33)/t21-,22-,23?/m0/s1
InChIKeyZAGWWHOLIYMSOF-OJSMNCEXSA-N
XLogP3.28
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.28
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

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
CID 10346429
(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid
CID 88685249
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
(2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
CID 70047759
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
(2R)-N,3-dimethyl-2-(methylamino)-N-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]butanamide
CID 73331912
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
CID 15221210
(2S)-N,4-dimethyl-2-(methylamino)-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 122201562

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 174426163) is (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZAGWWHOLIYMSOF-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H35N2O6P/c1-18(2)16-21(26-23(34(31,32)33)15-14-19-10-6-4-7-11-19)24(28)27(3)22(25(29)30)17-20-12-8-5-9-13-20/h4-13,18,21-23,26H,14-17H2,1-3H3,(H,29,30)(H2,31,32,33)/t21-,22-,23?/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 490.54 g/mol, XLogP of 3.28, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174426163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).