2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid

C9H20N2O4S — CID 106340207

IUPAC2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H20N2O4S/c1-7(2)8(9(12)13)10-5-4-6-11-16(3,14)15/h7-8,10-11H,4-6H2,1-3H3,(H,12,13)
InChIKeyIHXJIRZDWLGBEV-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.38
Rot. Bonds8

About 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid

2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid (PubChem CID 106340207) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
PubChem CID106340207
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H20N2O4S/c1-7(2)8(9(12)13)10-5-4-6-11-16(3,14)15/h7-8,10-11H,4-6H2,1-3H3,(H,12,13)
InChIKeyIHXJIRZDWLGBEV-UHFFFAOYSA-N
XLogP-0.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.38
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

3-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336520
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid
CID 54213846
2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid
CID 89103498
2-chloro-N-[3-(methanesulfonamido)propyl]propanamide
CID 103881559
3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
CID 106340277
2-(hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
3-methyl-2-(3-oxopropylamino)butanoic acid
CID 59132005
6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid
CID 87564470
(2S)-2-(2-cyanoethylamino)-3-methylbutanoic acid
CID 11665476
4-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336425

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid (CID 106340207) is 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid is CC(C)C(NCCCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid?
The InChIKey is IHXJIRZDWLGBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-7(2)8(9(12)13)10-5-4-6-11-16(3,14)15/h7-8,10-11H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid?
2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid has a molecular weight of 252.34 g/mol, XLogP of -0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid is sourced from PubChem (CID 106340207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).