1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid

C12H20N2O5S — CID 4906563

IUPAC1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCSCCC(NC(=O)N1CCC(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C12H20N2O5S/c1-20-7-4-9(11(17)18)13-12(19)14-5-2-8(3-6-14)10(15)16/h8-9H,2-7H2,1H3,(H,13,19)(H,15,16)(H,17,18)
InChIKeyXBQRZPNATJIXEO-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.70
Rot. Bonds6

About 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid

1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 4906563) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID4906563
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCSCCC(NC(=O)N1CCC(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C12H20N2O5S/c1-20-7-4-9(11(17)18)13-12(19)14-5-2-8(3-6-14)10(15)16/h8-9H,2-7H2,1H3,(H,13,19)(H,15,16)(H,17,18)
InChIKeyXBQRZPNATJIXEO-UHFFFAOYSA-N
XLogP0.70
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-[(4-Methyl-piperidine-1-carbonyl)-amino]-4-methylsulfanyl-butyric acid methyl ester
CID 2033177
Gaburedin F
CID 146684680
(2s,4s)-3-(3-Acetylsulfanylpropanoyl)-2-isopropyl-6-oxohexahydropyrimidine-4-carboxylic acid
CID 129759509
(2s,4s)-3-(3-Acetylsulfanylpropanoyl)-2-butyl-6-oxohexahydropyrimidine-4-carboxylic acid
CID 129759536
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530203
4-Methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530406
4-Methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65531751
(2S)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65532537
(2R)-4-methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 104910401
(2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 104910402
N-[(3,5-dimethylpiperidin-1-yl)carbonyl]-L-methionine
CID 16405265
4-Methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid
CID 18917807

Frequently Asked Questions

What is the IUPAC name of 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid (CID 4906563) is 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid is CSCCC(NC(=O)N1CCC(C(=O)O)CC1)C(=O)O.
What is the InChIKey of 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is XBQRZPNATJIXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-20-7-4-9(11(17)18)13-12(19)14-5-2-8(3-6-14)10(15)16/h8-9H,2-7H2,1H3,(H,13,19)(H,15,16)(H,17,18).
What are the key properties of 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid?
1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4906563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).