(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid

C21H23N3O5 — CID 148717218

IUPAC(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid
SMILESCC(=O)Nc1cc(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)ccn1
InChIInChI=1S/C21H23N3O5/c1-13(21(28)29)23-20(27)17(10-15-6-4-3-5-7-15)11-18(26)16-8-9-22-19(12-16)24-14(2)25/h3-9,12-13,17H,10-11H2,1-2H3,(H,23,27)(H,28,29)(H,22,24,25)/t13-,17+/m0/s1
InChIKeyNYJAVPDPMWKYKK-SUMWQHHRSA-N
MW397.43 g/mol
LogP2.06
Rot. Bonds9

About (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid (PubChem CID 148717218) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid
PubChem CID148717218
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid
SMILESCC(=O)Nc1cc(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)ccn1
InChIInChI=1S/C21H23N3O5/c1-13(21(28)29)23-20(27)17(10-15-6-4-3-5-7-15)11-18(26)16-8-9-22-19(12-16)24-14(2)25/h3-9,12-13,17H,10-11H2,1-2H3,(H,23,27)(H,28,29)(H,22,24,25)/t13-,17+/m0/s1
InChIKeyNYJAVPDPMWKYKK-SUMWQHHRSA-N
XLogP2.06
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
CID 159532743
2-(methylamino)-N-(1-phenylpropan-2-yl)pyridine-4-carboxamide
CID 63011141
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate
CID 22856704
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18750487
5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide
CID 157426059
(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
CID 158837427
(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide
CID 147815570
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445902
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901
(2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 153272064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid (CID 148717218) is (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid is CC(=O)Nc1cc(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)ccn1.
What is the InChIKey of (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is NYJAVPDPMWKYKK-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13(21(28)29)23-20(27)17(10-15-6-4-3-5-7-15)11-18(26)16-8-9-22-19(12-16)24-14(2)25/h3-9,12-13,17H,10-11H2,1-2H3,(H,23,27)(H,28,29)(H,22,24,25)/t13-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 148717218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).