(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid

C7H16N2O4S — CID 104977832

IUPAC(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
SMILESCNS(=O)(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C7H16N2O4S/c1-5(2)4-6(7(10)11)9-14(12,13)8-3/h5-6,8-9H,4H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyWOLVPWXBPAGYGI-LURJTMIESA-N
MW224.28 g/mol
LogP-0.46
Rot. Bonds6

About (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid

(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid (PubChem CID 104977832) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
PubChem CID104977832
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
SMILESCNS(=O)(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C7H16N2O4S/c1-5(2)4-6(7(10)11)9-14(12,13)8-3/h5-6,8-9H,4H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyWOLVPWXBPAGYGI-LURJTMIESA-N
XLogP-0.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977908
(2S)-4-methyl-2-(propylsulfonylamino)pentanoic acid
CID 42256033
2-(methylsulfamoylamino)pent-4-ynoic acid
CID 114806925
4-methyl-2-(propylsulfamoylamino)pentanoic acid
CID 114805227
(2R)-2-(cyclopropylsulfonylamino)-4-methylpentanoic acid
CID 78996641
(2S)-4-methyl-2-[(1-methylcyclopropyl)sulfonylamino]pentanoic acid
CID 122069192
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-4-methyl-2-(3,3,3-trifluoropropylsulfonylamino)pentanoic acid
CID 122069291
2-(cyclohexylsulfonylamino)-4-methylpentanoic acid
CID 61065990
(2S)-2-(cyclohexylsulfonylamino)-4-methylpentanoic acid
CID 61155518

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid (CID 104977832) is (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid is CNS(=O)(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid?
The InChIKey is WOLVPWXBPAGYGI-LURJTMIESA-N. The full InChI is InChI=1S/C7H16N2O4S/c1-5(2)4-6(7(10)11)9-14(12,13)8-3/h5-6,8-9H,4H2,1-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid?
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid has a molecular weight of 224.28 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid is sourced from PubChem (CID 104977832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).