(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid

C13H23N3O4 — CID 103500595

IUPAC(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
SMILESCC(C)C1CCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIInChI=1S/C13H23N3O4/c1-8(2)9-3-5-16(6-4-9)13(20)15-10(12(18)19)7-11(14)17/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyHCJNHHLHWCMNMV-JTQLQIEISA-N
MW285.34 g/mol
LogP0.39
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid

(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid (PubChem CID 103500595) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
PubChem CID103500595
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
SMILESCC(C)C1CCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIInChI=1S/C13H23N3O4/c1-8(2)9-3-5-16(6-4-9)13(20)15-10(12(18)19)7-11(14)17/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyHCJNHHLHWCMNMV-JTQLQIEISA-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

Analyze (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

(2R)-4-amino-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826479
(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
CID 63716218
(2R)-4-amino-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobutanoic acid
CID 107827567
4-amino-2-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]-4-oxobutanoic acid
CID 82015600
3-hydroxy-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106836832
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
CID 103942890
(2R)-4-hydroxy-2-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 114005820
5-amino-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61188573
(2R)-4-amino-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826453
4-amino-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 61207093
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332
(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
CID 107827630

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid (CID 103500595) is (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid is CC(C)C1CCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid?
The InChIKey is HCJNHHLHWCMNMV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8(2)9-3-5-16(6-4-9)13(20)15-10(12(18)19)7-11(14)17/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic 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)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103500595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).