methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C12H23NO4S — CID 132534782

IUPACmethylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCSCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO4S/c1-8(2)9(10(14)16-7-18-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1
InChIKeyCOURKKXVPJLQBA-VIFPVBQESA-N
MW277.39 g/mol
LogP2.40
Rot. Bonds5

About methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 132534782) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID132534782
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCSCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO4S/c1-8(2)9(10(14)16-7-18-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1
InChIKeyCOURKKXVPJLQBA-VIFPVBQESA-N
XLogP2.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71472771
2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid
CID 54479661
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 132534782) is methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CSCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is COURKKXVPJLQBA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO4S/c1-8(2)9(10(14)16-7-18-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 277.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 132534782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).