(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid

C13H23N3O4 — CID 61185431

IUPAC(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCCC(C(N)=O)C1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-8(2)6-10(12(18)19)15-13(20)16-5-3-4-9(7-16)11(14)17/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t9?,10-/m0/s1
InChIKeyXLPPIJOPPPSIRG-AXDSSHIGSA-N
MW285.34 g/mol
LogP0.39
Rot. Bonds5

About (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 61185431) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
PubChem CID61185431
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCCC(C(N)=O)C1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-8(2)6-10(12(18)19)15-13(20)16-5-3-4-9(7-16)11(14)17/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t9?,10-/m0/s1
InChIKeyXLPPIJOPPPSIRG-AXDSSHIGSA-N
XLogP0.39
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid (CID 61185431) is (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1CCCC(C(N)=O)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is XLPPIJOPPPSIRG-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8(2)6-10(12(18)19)15-13(20)16-5-3-4-9(7-16)11(14)17/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 61185431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).