(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid

C21H24N2O4 — CID 11451475

IUPAC(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
SMILESCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-2-19(24)22-17(13-15-9-5-3-6-10-15)20(25)23-18(21(26)27)14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyWRLJPPSIYMRTMX-ROUUACIJSA-N
MW368.43 g/mol
LogP1.94
Rot. Bonds9

About (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid

(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid (PubChem CID 11451475) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
PubChem CID11451475
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
SMILESCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-2-19(24)22-17(13-15-9-5-3-6-10-15)20(25)23-18(21(26)27)14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyWRLJPPSIYMRTMX-ROUUACIJSA-N
XLogP1.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)propanamide
CID 4268964
(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129361394
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid (CID 11451475) is (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid is CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid?
The InChIKey is WRLJPPSIYMRTMX-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-19(24)22-17(13-15-9-5-3-6-10-15)20(25)23-18(21(26)27)14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid has a molecular weight of 368.43 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 11451475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).