1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C17H23N3O4S — CID 122102324

IUPAC1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccccc2SCCC(N)=O)C1
InChIInChI=1S/C17H23N3O4S/c1-11-8-12(16(22)23)10-20(9-11)17(24)19-13-4-2-3-5-14(13)25-7-6-15(18)21/h2-5,11-12H,6-10H2,1H3,(H2,18,21)(H,19,24)(H,22,23)
InChIKeyIRXYJXAWQQUALL-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.23
Rot. Bonds6

About 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102324) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102324
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccccc2SCCC(N)=O)C1
InChIInChI=1S/C17H23N3O4S/c1-11-8-12(16(22)23)10-20(9-11)17(24)19-13-4-2-3-5-14(13)25-7-6-15(18)21/h2-5,11-12H,6-10H2,1H3,(H2,18,21)(H,19,24)(H,22,23)
InChIKeyIRXYJXAWQQUALL-UHFFFAOYSA-N
XLogP2.23
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
CID 124568958
1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101912
(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945547
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580
1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103223
1-[[4-(3-amino-3-oxopropoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102372
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 56557256
1-(1-benzothiophen-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102767
(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide
CID 120630815
5-methyl-1-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101998
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
1-(1H-indol-4-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102272

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102324) is 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2ccccc2SCCC(N)=O)C1.
What is the InChIKey of 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IRXYJXAWQQUALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-11-8-12(16(22)23)10-20(9-11)17(24)19-13-4-2-3-5-14(13)25-7-6-15(18)21/h2-5,11-12H,6-10H2,1H3,(H2,18,21)(H,19,24)(H,22,23).
What are the key properties of 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 365.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).