2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid

C9H17NO4S2 — CID 64987474

IUPAC2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)CC1CC1)C(=O)O
InChIInChI=1S/C9H17NO4S2/c1-15-5-4-8(9(11)12)10-16(13,14)6-7-2-3-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyFNGMHKYTXYLQDD-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.52
Rot. Bonds8

About 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid

2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 64987474) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
PubChem CID64987474
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC Name2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)CC1CC1)C(=O)O
InChIInChI=1S/C9H17NO4S2/c1-15-5-4-8(9(11)12)10-16(13,14)6-7-2-3-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyFNGMHKYTXYLQDD-UHFFFAOYSA-N
XLogP0.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
2-(cyclopropylmethylsulfonylamino)-3-methoxypropanoic acid
CID 81078657
2-(cyclohexylmethylsulfonylamino)-4-hydroxybutanoic acid
CID 54947785
(2R)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906584
2-(cyclohexylmethylsulfonylamino)pentanedioic acid
CID 61453777
4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 55031614
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841944
2-[(2,6-dimethylmorpholin-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43361262
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid (CID 64987474) is 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)CC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is FNGMHKYTXYLQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S2/c1-15-5-4-8(9(11)12)10-16(13,14)6-7-2-3-7/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid?
2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 267.37 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 64987474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).