(2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid

C25H32N2O5 — CID 90946534

IUPAC(2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)CCC(=O)N([C@@H](C)C(=O)NOCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H32N2O5/c1-18(2)14-15-23(28)27(22(25(30)31)16-20-10-6-4-7-11-20)19(3)24(29)26-32-17-21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3,(H,26,29)(H,30,31)/t19-,22-/m0/s1
InChIKeyXYHMNZAQBJRYNZ-UGKGYDQZSA-N
MW440.54 g/mol
LogP3.58
Rot. Bonds12

About (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid

(2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 90946534) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid
PubChem CID90946534
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)CCC(=O)N([C@@H](C)C(=O)NOCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H32N2O5/c1-18(2)14-15-23(28)27(22(25(30)31)16-20-10-6-4-7-11-20)19(3)24(29)26-32-17-21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3,(H,26,29)(H,30,31)/t19-,22-/m0/s1
InChIKeyXYHMNZAQBJRYNZ-UGKGYDQZSA-N
XLogP3.58
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
4-amino-N-phenylmethoxypentanamide
CID 64974762
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
5-amino-2-methyl-N-phenylmethoxypentanamide
CID 104685201
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-bromo-3-methyl-N-phenylmethoxybutanamide
CID 64974144
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid (CID 90946534) is (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid is CC(C)CCC(=O)N([C@@H](C)C(=O)NOCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is XYHMNZAQBJRYNZ-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-18(2)14-15-23(28)27(22(25(30)31)16-20-10-6-4-7-11-20)19(3)24(29)26-32-17-21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3,(H,26,29)(H,30,31)/t19-,22-/m0/s1.
What are the key properties of (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 440.54 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-methylpentanoyl-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90946534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).