(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid

C16H20N2O4 — CID 119238223

IUPAC(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCCN(C(=O)c2ccccc2)C1)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-11(16(21)22)17-14(19)13-8-5-9-18(10-13)15(20)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,19)(H,21,22)/t11-,13?/m0/s1
InChIKeyFXQGXXFXESCPMW-AMGKYWFPSA-N
MW304.35 g/mol
LogP1.13
Rot. Bonds4

About (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid

(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid (PubChem CID 119238223) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid
PubChem CID119238223
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCCN(C(=O)c2ccccc2)C1)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-11(16(21)22)17-14(19)13-8-5-9-18(10-13)15(20)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,19)(H,21,22)/t11-,13?/m0/s1
InChIKeyFXQGXXFXESCPMW-AMGKYWFPSA-N
XLogP1.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
(2S)-2-[[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119237802
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 136527944
1-benzoyl-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 110000883
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119170132
1-(3-benzamidobenzoyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 46387250
(3S)-1-(4-fluorobenzoyl)-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 39724050
N-benzhydryl-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 3410633
1-(4-chlorobenzoyl)-N-(1-hydroxypropan-2-yl)piperidine-3-carboxamide
CID 78856900
(2S,3S)-3-methyl-2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119193921
(2R)-2-[[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119243904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid (CID 119238223) is (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid is C[C@H](NC(=O)C1CCCN(C(=O)c2ccccc2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid?
The InChIKey is FXQGXXFXESCPMW-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(16(21)22)17-14(19)13-8-5-9-18(10-13)15(20)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,19)(H,21,22)/t11-,13?/m0/s1.
What are the key properties of (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid?
(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119238223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).