(3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid

C15H27N3O3 — CID 131947489

IUPAC(3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCC1CCN(C2CCCC2)CC1
InChIInChI=1S/C15H27N3O3/c16-13(9-14(19)20)15(21)17-10-11-5-7-18(8-6-11)12-3-1-2-4-12/h11-13H,1-10,16H2,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyULIAFLCRRIACIR-ZDUSSCGKSA-N
MW297.40 g/mol
LogP0.56
Rot. Bonds6

About (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid

(3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid (PubChem CID 131947489) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid
PubChem CID131947489
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCC1CCN(C2CCCC2)CC1
InChIInChI=1S/C15H27N3O3/c16-13(9-14(19)20)15(21)17-10-11-5-7-18(8-6-11)12-3-1-2-4-12/h11-13H,1-10,16H2,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyULIAFLCRRIACIR-ZDUSSCGKSA-N
XLogP0.56
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(cyclobutylmethylamino)-4-oxobutanoic acid
CID 64895471
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-propan-2-yloxamide
CID 16886799
2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]pentanamide;dihydrochloride
CID 119854796
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylpropyl)oxamide
CID 16886802
N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,2-dimethylpropanamide
CID 16895618
3-amino-4-oxo-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butanoic acid
CID 64895343
3-amino-4-oxo-4-[(5-oxopyrrolidin-2-yl)methylamino]butanoic acid
CID 64895784
(2S)-2-amino-N-[(1-methylpiperidin-4-yl)methyl]butanamide;dihydrochloride
CID 119866906
(2S)-2-amino-N-(cyclopropylmethyl)-3-hydroxypropanamide
CID 70262272
(2R)-2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-methylbutanamide
CID 79013040
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]pentanamide
CID 93389393
1-(1-cyclopentylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 126777788

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid (CID 131947489) is (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)NCC1CCN(C2CCCC2)CC1.
What is the InChIKey of (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is ULIAFLCRRIACIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N3O3/c16-13(9-14(19)20)15(21)17-10-11-5-7-18(8-6-11)12-3-1-2-4-12/h11-13H,1-10,16H2,(H,17,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 297.40 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(1-cyclopentylpiperidin-4-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 131947489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).