(3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid

C16H23N3O3 — CID 131933132

IUPAC(3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
SMILESCc1cccc(N2CCC(NC(=O)[C@@H](N)CC(=O)O)CC2)c1
InChIInChI=1S/C16H23N3O3/c1-11-3-2-4-13(9-11)19-7-5-12(6-8-19)18-16(22)14(17)10-15(20)21/h2-4,9,12,14H,5-8,10,17H2,1H3,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyIOWFXDUAQMINDP-AWEZNQCLSA-N
MW305.38 g/mol
LogP0.88
Rot. Bonds5

About (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid (PubChem CID 131933132) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
PubChem CID131933132
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
SMILESCc1cccc(N2CCC(NC(=O)[C@@H](N)CC(=O)O)CC2)c1
InChIInChI=1S/C16H23N3O3/c1-11-3-2-4-13(9-11)19-7-5-12(6-8-19)18-16(22)14(17)10-15(20)21/h2-4,9,12,14H,5-8,10,17H2,1H3,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyIOWFXDUAQMINDP-AWEZNQCLSA-N
XLogP0.88
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-methyl-2-[[1-(3-methylphenyl)piperidin-4-yl]carbamoylamino]-2-phenylacetamide
CID 126437574
3-amino-4-oxo-4-[(1-pyridin-2-ylpiperidin-4-yl)amino]butanoic acid
CID 64895091
3-[4-(3-methylphenyl)piperazin-1-yl]pentanoic acid
CID 63069110
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
N-[1-(3-methylphenyl)piperidin-4-yl]azetidine-2-carboxamide
CID 131916614
2-hydroxy-2-(4-methoxyphenyl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
CID 118763996
3-methyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 110735842
(3R)-3-(2-methylimidazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]butanamide
CID 95527922
2-amino-2-(4-methylphenyl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 120669904
(2S)-2-N-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide
CID 118788710
(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride
CID 119899554
3-amino-N-(1-phenylpiperidin-4-yl)butanamide;dihydrochloride
CID 119863025

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid (CID 131933132) is (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid is Cc1cccc(N2CCC(NC(=O)[C@@H](N)CC(=O)O)CC2)c1.
What is the InChIKey of (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is IOWFXDUAQMINDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11-3-2-4-13(9-11)19-7-5-12(6-8-19)18-16(22)14(17)10-15(20)21/h2-4,9,12,14H,5-8,10,17H2,1H3,(H,18,22)(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 305.38 g/mol, XLogP of 0.88, 5 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-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 131933132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).