2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid

C17H24N2O4 — CID 167825746

IUPAC2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid
SMILESCO[C@H]1CCN(C(=O)NC(C)(CCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C17H24N2O4/c1-17(15(20)21,10-8-13-6-4-3-5-7-13)18-16(22)19-11-9-14(12-19)23-2/h3-7,14H,8-12H2,1-2H3,(H,18,22)(H,20,21)/t14-,17?/m0/s1
InChIKeyQTCJGUIHRLACAN-MBIQTGHCSA-N
MW320.39 g/mol
LogP1.89
Rot. Bonds6

About 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid

2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid (PubChem CID 167825746) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid
PubChem CID167825746
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid
SMILESCO[C@H]1CCN(C(=O)NC(C)(CCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C17H24N2O4/c1-17(15(20)21,10-8-13-6-4-3-5-7-13)18-16(22)19-11-9-14(12-19)23-2/h3-7,14H,8-12H2,1-2H3,(H,18,22)(H,20,21)/t14-,17?/m0/s1
InChIKeyQTCJGUIHRLACAN-MBIQTGHCSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 70781727
4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 103531272
2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535241
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103532839
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
CID 89026061
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
(3R)-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 130636410
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid?
The IUPAC name of 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid (CID 167825746) is 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid?
The canonical SMILES for 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid is CO[C@H]1CCN(C(=O)NC(C)(CCc2ccccc2)C(=O)O)C1.
What is the InChIKey of 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid?
The InChIKey is QTCJGUIHRLACAN-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(15(20)21,10-8-13-6-4-3-5-7-13)18-16(22)19-11-9-14(12-19)23-2/h3-7,14H,8-12H2,1-2H3,(H,18,22)(H,20,21)/t14-,17?/m0/s1.
What are the key properties of 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid?
2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 167825746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).