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

C20H22N2O4 — CID 13265658

IUPAC(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17?,18-/m0/s1
InChIKeyRXVJYWBNKIQSSP-ZVAWYAOSSA-N
MW354.41 g/mol
LogP1.55
Rot. Bonds8

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

(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid (PubChem CID 13265658) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
PubChem CID13265658
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17?,18-/m0/s1
InChIKeyRXVJYWBNKIQSSP-ZVAWYAOSSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
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
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid
CID 173435032
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid (CID 13265658) is (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid is CC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is RXVJYWBNKIQSSP-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 13265658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).