(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid

C10H17N3O4 — CID 63716218

IUPAC(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C10H17N3O4/c11-8(14)6-7(9(15)16)12-10(17)13-4-2-1-3-5-13/h7H,1-6H2,(H2,11,14)(H,12,17)(H,15,16)/t7-/m0/s1
InChIKeyCQNJRGUUNBASAQ-ZETCQYMHSA-N
MW243.26 g/mol
LogP-0.49
Rot. Bonds4

About (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid (PubChem CID 63716218) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
PubChem CID63716218
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C10H17N3O4/c11-8(14)6-7(9(15)16)12-10(17)13-4-2-1-3-5-13/h7H,1-6H2,(H2,11,14)(H,12,17)(H,15,16)/t7-/m0/s1
InChIKeyCQNJRGUUNBASAQ-ZETCQYMHSA-N
XLogP-0.49
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
CID 107827630
(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 103500595
(2R)-4-amino-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobutanoic acid
CID 107827567
(2R)-4-amino-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114005879
(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid
CID 102891177
(2R)-4-amino-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826479
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
CID 107457402
4-amino-2-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]-4-oxobutanoic acid
CID 82015600
(2R)-4-amino-4-oxo-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid
CID 107828878
(2R)-4-amino-2-[(2-carbamoylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114005368
4-amino-2-[(2-carbamoylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 61200187

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid (CID 63716218) is (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid is NC(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid?
The InChIKey is CQNJRGUUNBASAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O4/c11-8(14)6-7(9(15)16)12-10(17)13-4-2-1-3-5-13/h7H,1-6H2,(H2,11,14)(H,12,17)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid has a molecular weight of 243.26 g/mol, XLogP of -0.49, 4 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-(piperidine-1-carbonylamino)butanoic acid is sourced from PubChem (CID 63716218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).