(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid

C16H22N2O3 — CID 104983323

IUPAC(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid
SMILESCC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CCNC1
InChIInChI=1S/C16H22N2O3/c1-16(9-10-17-11-16)15(21)18-13(14(19)20)8-7-12-5-3-2-4-6-12/h2-6,13,17H,7-11H2,1H3,(H,18,21)(H,19,20)/t13-,16?/m0/s1
InChIKeyVYXUEVMVDPBXDG-KNVGNIICSA-N
MW290.36 g/mol
LogP1.19
Rot. Bonds6

About (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid

(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 104983323) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID104983323
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid
SMILESCC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CCNC1
InChIInChI=1S/C16H22N2O3/c1-16(9-10-17-11-16)15(21)18-13(14(19)20)8-7-12-5-3-2-4-6-12/h2-6,13,17H,7-11H2,1H3,(H,18,21)(H,19,20)/t13-,16?/m0/s1
InChIKeyVYXUEVMVDPBXDG-KNVGNIICSA-N
XLogP1.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
CID 63141860
N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylpyrrolidine-3-carboxamide
CID 63261449
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
3-methyl-N-(1-phenylbutyl)pyrrolidine-3-carboxamide
CID 63139520
3-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 78952958
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpiperidine-4-carboxamide
CID 74240515
(2R)-4-hydroxy-2-[(3-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 107825163
3-methyl-N-[1-(2-methylphenyl)propan-2-yl]pyrrolidine-3-carboxamide
CID 55165528
3-[(3-methylpyrrolidine-3-carbonyl)amino]-2-phenylpropanoic acid
CID 63142311
4-phenyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 114917637
2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63122631
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid (CID 104983323) is (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid is CC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CCNC1.
What is the InChIKey of (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is VYXUEVMVDPBXDG-KNVGNIICSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(9-10-17-11-16)15(21)18-13(14(19)20)8-7-12-5-3-2-4-6-12/h2-6,13,17H,7-11H2,1H3,(H,18,21)(H,19,20)/t13-,16?/m0/s1.
What are the key properties of (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid?
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 104983323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).