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

C10H21N3O5S — CID 106340277

IUPAC3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
SMILESCC(NC(=O)NCCCNS(C)(=O)=O)C(C)C(=O)O
InChIInChI=1S/C10H21N3O5S/c1-7(9(14)15)8(2)13-10(16)11-5-4-6-12-19(3,17)18/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16)
InChIKeyHFILWOIQSJMSCL-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.67
Rot. Bonds8

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

3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid (PubChem CID 106340277) has the molecular formula C10H21N3O5S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
PubChem CID106340277
Molecular FormulaC10H21N3O5S
Molecular Weight295.36 g/mol
Exact Mass295.12
IUPAC Name3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
SMILESCC(NC(=O)NCCCNS(C)(=O)=O)C(C)C(=O)O
InChIInChI=1S/C10H21N3O5S/c1-7(9(14)15)8(2)13-10(16)11-5-4-6-12-19(3,17)18/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16)
InChIKeyHFILWOIQSJMSCL-UHFFFAOYSA-N
XLogP-0.67
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
CID 106340374
2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
CID 106340387
3-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 114175825
3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid
CID 113481173
2-chloro-N-[3-(methanesulfonamido)propyl]propanamide
CID 103881559
3-hydroxy-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 61202621
2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61201865
2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
CID 106340207
3-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336520
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid (CID 106340277) is 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid is CC(NC(=O)NCCCNS(C)(=O)=O)C(C)C(=O)O.
What is the InChIKey of 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid?
The InChIKey is HFILWOIQSJMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O5S/c1-7(9(14)15)8(2)13-10(16)11-5-4-6-12-19(3,17)18/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16).
What are the key properties of 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid?
3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid has a molecular weight of 295.36 g/mol, XLogP of -0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 106340277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).