2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid

C12H20N2O4S — CID 114212494

IUPAC2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid
SMILESCC(=O)N1CCC(C(=O)NC(CCS)C(=O)O)CC1
InChIInChI=1S/C12H20N2O4S/c1-8(15)14-5-2-9(3-6-14)11(16)13-10(4-7-19)12(17)18/h9-10,19H,2-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyNAJFLTNOMQWMDY-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.13
Rot. Bonds5

About 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid

2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid (PubChem CID 114212494) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid
PubChem CID114212494
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid
SMILESCC(=O)N1CCC(C(=O)NC(CCS)C(=O)O)CC1
InChIInChI=1S/C12H20N2O4S/c1-8(15)14-5-2-9(3-6-14)11(16)13-10(4-7-19)12(17)18/h9-10,19H,2-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyNAJFLTNOMQWMDY-UHFFFAOYSA-N
XLogP0.13
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 108792200
(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-5-amino-5-oxopentanoic acid
CID 61144342
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 62478946
(2R)-2-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]-4-hydroxybutanoic acid
CID 107823552
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 120615417
4-methoxy-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120703250
(2R)-2-[(1-acetylpiperidine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80748785
(2R)-2-[(1-methylpyrrolidine-3-carbonyl)amino]pentanoic acid
CID 107562789
(2R)-2-(cyclobutanecarbonylamino)-4-hydroxybutanoic acid
CID 107823219
(2S)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566429
2-(cyclobutanecarbonylamino)pentanedioic acid
CID 60657073
20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 59616520

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid (CID 114212494) is 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid is CC(=O)N1CCC(C(=O)NC(CCS)C(=O)O)CC1.
What is the InChIKey of 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is NAJFLTNOMQWMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-8(15)14-5-2-9(3-6-14)11(16)13-10(4-7-19)12(17)18/h9-10,19H,2-7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid?
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).