2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid

C27H28N2O4 — CID 102038984

IUPAC2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid
SMILESC[C@@H](c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-19(20-13-7-4-8-14-20)29(24(30)22-17-11-6-12-18-22)27(2,3)26(33)28-23(25(31)32)21-15-9-5-10-16-21/h4-19,23H,1-3H3,(H,28,33)(H,31,32)/t19-,23?/m0/s1
InChIKeyXQDLVEQVHZKAET-HSTJUUNISA-N
MW444.53 g/mol
LogP4.61
Rot. Bonds8

About 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid

2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid (PubChem CID 102038984) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid
PubChem CID102038984
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid
SMILESC[C@@H](c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-19(20-13-7-4-8-14-20)29(24(30)22-17-11-6-12-18-22)27(2,3)26(33)28-23(25(31)32)21-15-9-5-10-16-21/h4-19,23H,1-3H3,(H,28,33)(H,31,32)/t19-,23?/m0/s1
InChIKeyXQDLVEQVHZKAET-HSTJUUNISA-N
XLogP4.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
CID 45378330
N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
CID 25194086
(2R)-2-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylacetic acid
CID 62845633
(2R)-2-[[2-(ethylamino)-2-methylpropanoyl]amino]-2-phenylacetic acid
CID 62836836
N-hydroxy-N-(1-phenylethyl)benzamide
CID 23260477
2-[(2-amino-2-methylpentanoyl)amino]-2-phenylacetic acid
CID 61158432
(2R)-2-[(2-amino-2-cyclopropylpropanoyl)amino]-2-phenylacetic acid
CID 61161130
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
N-(benzenecarbonothioyl)-N-(1-phenylethyl)benzamide
CID 13262498
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
2-[[ethyl(propan-2-yl)carbamoyl]amino]-2-phenylacetic acid
CID 61193945
4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498245

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid (CID 102038984) is 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid is C[C@@H](c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid?
The InChIKey is XQDLVEQVHZKAET-HSTJUUNISA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19(20-13-7-4-8-14-20)29(24(30)22-17-11-6-12-18-22)27(2,3)26(33)28-23(25(31)32)21-15-9-5-10-16-21/h4-19,23H,1-3H3,(H,28,33)(H,31,32)/t19-,23?/m0/s1.
What are the key properties of 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid?
2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid has a molecular weight of 444.53 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 102038984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).