2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid

C20H22N2O5 — CID 173435032

IUPAC2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-13(23)21-16(12-14-8-4-2-5-9-14)19(25)22-17(20(26)27)18(24)15-10-6-3-7-11-15/h2-11,16-18,24H,12H2,1H3,(H,21,23)(H,22,25)(H,26,27)
InChIKeyCEPAVZYNJRRUMC-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.04
Rot. Bonds8

About 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid

2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid (PubChem CID 173435032) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid
PubChem CID173435032
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-13(23)21-16(12-14-8-4-2-5-9-14)19(25)22-17(20(26)27)18(24)15-10-6-3-7-11-15/h2-11,16-18,24H,12H2,1H3,(H,21,23)(H,22,25)(H,26,27)
InChIKeyCEPAVZYNJRRUMC-UHFFFAOYSA-N
XLogP1.04
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 175804423
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 56681723
(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide
CID 91031779
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid (CID 173435032) is 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid is CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(O)c1ccccc1.
What is the InChIKey of 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid?
The InChIKey is CEPAVZYNJRRUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(23)21-16(12-14-8-4-2-5-9-14)19(25)22-17(20(26)27)18(24)15-10-6-3-7-11-15/h2-11,16-18,24H,12H2,1H3,(H,21,23)(H,22,25)(H,26,27).
What are the key properties of 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid?
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid has a molecular weight of 370.41 g/mol, XLogP of 1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 173435032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).