(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C21H21N3O4 — CID 129361394

IUPAC(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESN#CCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H21N3O4/c22-12-11-19(25)23-17(13-15-7-3-1-4-8-15)20(26)24-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18H,11,13-14H2,(H,23,25)(H,24,26)(H,27,28)/t17-,18-/m1/s1
InChIKeyFPAPTZAOPMWDRV-QZTJIDSGSA-N
MW379.42 g/mol
LogP1.44
Rot. Bonds9

About (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 129361394) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID129361394
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESN#CCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H21N3O4/c22-12-11-19(25)23-17(13-15-7-3-1-4-8-15)20(26)24-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18H,11,13-14H2,(H,23,25)(H,24,26)(H,27,28)/t17-,18-/m1/s1
InChIKeyFPAPTZAOPMWDRV-QZTJIDSGSA-N
XLogP1.44
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
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CID 10045198
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
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
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid
CID 21307576
(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
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 129361394) is (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is N#CCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is FPAPTZAOPMWDRV-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H21N3O4/c22-12-11-19(25)23-17(13-15-7-3-1-4-8-15)20(26)24-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18H,11,13-14H2,(H,23,25)(H,24,26)(H,27,28)/t17-,18-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 379.42 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 129361394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).