1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid

C12H23N3O5S — CID 106340278

IUPAC1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)NCCCNS(C)(=O)=O)C1C(=O)O
InChIInChI=1S/C12H23N3O5S/c1-9-5-3-8-15(10(9)11(16)17)12(18)13-6-4-7-14-21(2,19)20/h9-10,14H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyLDZRBLNWQYDIOL-UHFFFAOYSA-N
MW321.40 g/mol
LogP-0.18
Rot. Bonds6

About 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid

1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 106340278) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID106340278
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)NCCCNS(C)(=O)=O)C1C(=O)O
InChIInChI=1S/C12H23N3O5S/c1-9-5-3-8-15(10(9)11(16)17)12(18)13-6-4-7-14-21(2,19)20/h9-10,14H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyLDZRBLNWQYDIOL-UHFFFAOYSA-N
XLogP-0.18
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Methylsulfonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 17961101
(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid
CID 61201977
(2S)-2-amino-3-(1-methylsulfonylpiperidin-4-yl)propanoic acid
CID 169024959
2-Amino-3-(1-methylsulfonylpiperidin-4-yl)propanoic acid
CID 169763719
3-Methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 43171213
4-Methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 43353289
4-Methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid
CID 43353349
4-Methyl-2-[(1-methylsulfonylpiperidine-4-carbonyl)amino]pentanoic acid
CID 43353354
1-[2-(Methanesulfonamido)-4-methylpentanoyl]piperidine-2-carboxylic acid
CID 43356058
3-Methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid
CID 43356518
3-Methyl-2-[(1-methylsulfonylpiperidine-4-carbonyl)amino]pentanoic acid
CID 43356523
2-[(1-Methylsulfonylpiperidine-3-carbonyl)amino]hexanoic acid
CID 43469728

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid (CID 106340278) is 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)NCCCNS(C)(=O)=O)C1C(=O)O.
What is the InChIKey of 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is LDZRBLNWQYDIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-9-5-3-8-15(10(9)11(16)17)12(18)13-6-4-7-14-21(2,19)20/h9-10,14H,3-8H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid?
1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 106340278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).