2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid

C10H19NO4S — CID 167257962

IUPAC2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
SMILESCC(CC(S)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-6(8(12)13)5-7(16)11-9(14)15-10(2,3)4/h6-7,16H,5H2,1-4H3,(H,11,14)(H,12,13)
InChIKeyJFNSDCOJLYXSGA-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.88
Rot. Bonds4

About 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid (PubChem CID 167257962) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
PubChem CID167257962
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
SMILESCC(CC(S)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-6(8(12)13)5-7(16)11-9(14)15-10(2,3)4/h6-7,16H,5H2,1-4H3,(H,11,14)(H,12,13)
InChIKeyJFNSDCOJLYXSGA-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 20684799
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 144940972
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid (CID 167257962) is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid is CC(CC(S)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid?
The InChIKey is JFNSDCOJLYXSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-6(8(12)13)5-7(16)11-9(14)15-10(2,3)4/h6-7,16H,5H2,1-4H3,(H,11,14)(H,12,13).
What are the key properties of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid?
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 167257962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).