(2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid

C21H28N2O4 — CID 125168722

IUPAC(2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)[C@H](C(=O)NCc1ccccc1CN1CCCC1=O)C1CCCCC1
InChIInChI=1S/C21H28N2O4/c24-18-11-6-12-23(18)14-17-10-5-4-9-16(17)13-22-20(25)19(21(26)27)15-7-2-1-3-8-15/h4-5,9-10,15,19H,1-3,6-8,11-14H2,(H,22,25)(H,26,27)/t19-/m0/s1
InChIKeyVKNMGPUCGJVZJI-IBGZPJMESA-N
MW372.47 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid

(2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid (PubChem CID 125168722) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid
PubChem CID125168722
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)[C@H](C(=O)NCc1ccccc1CN1CCCC1=O)C1CCCCC1
InChIInChI=1S/C21H28N2O4/c24-18-11-6-12-23(18)14-17-10-5-4-9-16(17)13-22-20(25)19(21(26)27)15-7-2-1-3-8-15/h4-5,9-10,15,19H,1-3,6-8,11-14H2,(H,22,25)(H,26,27)/t19-/m0/s1
InChIKeyVKNMGPUCGJVZJI-IBGZPJMESA-N
XLogP2.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974895
2-amino-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide
CID 119285797
1-benzyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 46765739
N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[(3S)-3-phenylpyrrolidin-1-yl]acetamide
CID 95592054
2-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314919
3-amino-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride
CID 119716995
(2R)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94021481
1-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 132651393
(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156754
(4S)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156753
N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-pyrazol-1-ylbutanamide
CID 118782127
N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid (CID 125168722) is (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid is O=C(O)[C@H](C(=O)NCc1ccccc1CN1CCCC1=O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid?
The InChIKey is VKNMGPUCGJVZJI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O4/c24-18-11-6-12-23(18)14-17-10-5-4-9-16(17)13-22-20(25)19(21(26)27)15-7-2-1-3-8-15/h4-5,9-10,15,19H,1-3,6-8,11-14H2,(H,22,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid?
(2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 125168722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).