2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid

C11H18N2O4S — CID 108792200

IUPAC2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N1CCC(C(=O)NC(CS)C(=O)O)CC1
InChIInChI=1S/C11H18N2O4S/c1-7(14)13-4-2-8(3-5-13)10(15)12-9(6-18)11(16)17/h8-9,18H,2-6H2,1H3,(H,12,15)(H,16,17)
InChIKeyCDSPIJDHTIVQDE-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.26
Rot. Bonds4

About 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid

2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid (PubChem CID 108792200) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid
PubChem CID108792200
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N1CCC(C(=O)NC(CS)C(=O)O)CC1
InChIInChI=1S/C11H18N2O4S/c1-7(14)13-4-2-8(3-5-13)10(15)12-9(6-18)11(16)17/h8-9,18H,2-6H2,1H3,(H,12,15)(H,16,17)
InChIKeyCDSPIJDHTIVQDE-UHFFFAOYSA-N
XLogP-0.26
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.26
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]-4-sulfanylbutanoic acid
CID 114212494
(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
(2R)-2-[(1-acetylpiperidine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80748785
20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 59616520
3-[(1-acetylpiperidine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144299
4-methoxy-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120703250
1-acetyl-N-hydroxypiperidine-4-carboxamide
CID 126992136
2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357542
(2S)-4-amino-2-[(1-methylpiperidine-4-carbonyl)amino]-4-oxobutanoic acid
CID 110837241

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid (CID 108792200) is 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid is CC(=O)N1CCC(C(=O)NC(CS)C(=O)O)CC1.
What is the InChIKey of 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is CDSPIJDHTIVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7(14)13-4-2-8(3-5-13)10(15)12-9(6-18)11(16)17/h8-9,18H,2-6H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid?
2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 274.34 g/mol, XLogP of -0.26, 4 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]-3-sulfanylpropanoic acid is sourced from PubChem (CID 108792200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).