(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid

C21H30N2O3 — CID 175083881

IUPAC(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
SMILESNC(CCc1ccccc1)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O3/c22-18(12-11-15-7-3-1-4-8-15)20(24)23-14-17(13-19(23)21(25)26)16-9-5-2-6-10-16/h1,3-4,7-8,16-19H,2,5-6,9-14,22H2,(H,25,26)/t17-,18?,19-/m0/s1
InChIKeyMAQRRUHVRPMASX-JVUMBYKBSA-N
MW358.48 g/mol
LogP2.83
Rot. Bonds6

About (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid (PubChem CID 175083881) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
PubChem CID175083881
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
SMILESNC(CCc1ccccc1)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O3/c22-18(12-11-15-7-3-1-4-8-15)20(24)23-14-17(13-19(23)21(25)26)16-9-5-2-6-10-16/h1,3-4,7-8,16-19H,2,5-6,9-14,22H2,(H,25,26)/t17-,18?,19-/m0/s1
InChIKeyMAQRRUHVRPMASX-JVUMBYKBSA-N
XLogP2.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104984416
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
(4R)-3-(2-amino-4-phenylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 104984151
(4R)-3-[(2S)-2-amino-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104984152
4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 12962084
(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 71316970
(2S)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107218083
(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217869
1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158237

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid (CID 175083881) is (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid is NC(CCc1ccccc1)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid?
The InChIKey is MAQRRUHVRPMASX-JVUMBYKBSA-N. The full InChI is InChI=1S/C21H30N2O3/c22-18(12-11-15-7-3-1-4-8-15)20(24)23-14-17(13-19(23)21(25)26)16-9-5-2-6-10-16/h1,3-4,7-8,16-19H,2,5-6,9-14,22H2,(H,25,26)/t17-,18?,19-/m0/s1.
What are the key properties of (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175083881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).