2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid

C12H24N2O5S — CID 65093772

IUPAC2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
SMILESCCS(=O)(=O)CCCNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-4-20(18,19)7-5-6-13-12(17)14-10(11(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyRRAFTOZAEFKYHH-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.61
Rot. Bonds9

About 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid

2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 65093772) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
PubChem CID65093772
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
SMILESCCS(=O)(=O)CCCNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-4-20(18,19)7-5-6-13-12(17)14-10(11(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyRRAFTOZAEFKYHH-UHFFFAOYSA-N
XLogP0.61
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.61
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

2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
(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
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61201865
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
CID 106004588
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 62635321
(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
CID 61202686

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid (CID 65093772) is 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid is CCS(=O)(=O)CCCNC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is RRAFTOZAEFKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-4-20(18,19)7-5-6-13-12(17)14-10(11(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid?
2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 308.40 g/mol, XLogP of 0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 65093772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).