2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid

C10H21N3O5S — CID 61201865

IUPAC2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H21N3O5S/c1-7(2)6-8(9(14)15)13-10(16)11-4-5-12-19(3,17)18/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16)
InChIKeyACCPSWOSDAESOP-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.67
Rot. Bonds8

About 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid

2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 61201865) has the molecular formula C10H21N3O5S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
PubChem CID61201865
Molecular FormulaC10H21N3O5S
Molecular Weight295.36 g/mol
Exact Mass295.12
IUPAC Name2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H21N3O5S/c1-7(2)6-8(9(14)15)13-10(16)11-4-5-12-19(3,17)18/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16)
InChIKeyACCPSWOSDAESOP-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

3-hydroxy-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 61202621
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
CID 65093772
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
CID 106340374
(2R)-2-[[(2R)-2-hydroxypropyl]carbamoylamino]-4-methylpentanoic acid
CID 7640764

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid (CID 61201865) is 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)NCCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is ACCPSWOSDAESOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O5S/c1-7(2)6-8(9(14)15)13-10(16)11-4-5-12-19(3,17)18/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16).
What are the key properties of 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid?
2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic 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 2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61201865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).