(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid

C22H22N2O4 — CID 10045198

IUPAC(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESN#CCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H22N2O4/c23-12-11-19(25)15-18(13-16-7-3-1-4-8-16)21(26)24-20(22(27)28)14-17-9-5-2-6-10-17/h1-10,18,20H,11,13-15H2,(H,24,26)(H,27,28)/t18-,20+/m1/s1
InChIKeyLORSXCLZHKMKKT-QUCCMNQESA-N
MW378.43 g/mol
LogP2.53
Rot. Bonds10

About (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10045198) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid
PubChem CID10045198
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESN#CCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H22N2O4/c23-12-11-19(25)15-18(13-16-7-3-1-4-8-16)21(26)24-20(22(27)28)14-17-9-5-2-6-10-17/h1-10,18,20H,11,13-15H2,(H,24,26)(H,27,28)/t18-,20+/m1/s1
InChIKeyLORSXCLZHKMKKT-QUCCMNQESA-N
XLogP2.53
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129361394
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54496020
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 10045198) is (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid is N#CCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LORSXCLZHKMKKT-QUCCMNQESA-N. The full InChI is InChI=1S/C22H22N2O4/c23-12-11-19(25)15-18(13-16-7-3-1-4-8-16)21(26)24-20(22(27)28)14-17-9-5-2-6-10-17/h1-10,18,20H,11,13-15H2,(H,24,26)(H,27,28)/t18-,20+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10045198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).