methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane

C14H29NO5S — CID 165061048

IUPACmethyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane
SMILESCOC(=O)CC(=O)C(C)C.COC(=O)C[C@H](N)C(C)C.S
InChIInChI=1S/C7H15NO2.C7H12O3.H2S/c2*1-5(2)6(8)4-7(9)10-3;/h5-6H,4,8H2,1-3H3;5H,4H2,1-3H3;1H2/t6-;;/m0../s1
InChIKeyREZCTIMGVCSZNB-ILKKLZGPSA-N
MW323.46 g/mol
LogP1.42
Rot. Bonds6

About methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane

methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane (PubChem CID 165061048) has the molecular formula C14H29NO5S and a molecular weight of 323.46 g/mol. Its IUPAC name is methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane
PubChem CID165061048
Molecular FormulaC14H29NO5S
Molecular Weight323.46 g/mol
Exact Mass323.18
IUPAC Namemethyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane
SMILESCOC(=O)CC(=O)C(C)C.COC(=O)C[C@H](N)C(C)C.S
InChIInChI=1S/C7H15NO2.C7H12O3.H2S/c2*1-5(2)6(8)4-7(9)10-3;/h5-6H,4,8H2,1-3H3;5H,4H2,1-3H3;1H2/t6-;;/m0../s1
InChIKeyREZCTIMGVCSZNB-ILKKLZGPSA-N
XLogP1.42
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate
CID 102357296
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
methyl 3,4-dimethylpentanoate
CID 554058
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
methyl (3R,4S)-3-amino-6-hydroxy-4,6-dimethylheptanoate
CID 101480223
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane?
The IUPAC name of methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane (CID 165061048) is methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane.
What is the SMILES notation for methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane?
The canonical SMILES for methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane is COC(=O)CC(=O)C(C)C.COC(=O)C[C@H](N)C(C)C.S.
What is the InChIKey of methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane?
The InChIKey is REZCTIMGVCSZNB-ILKKLZGPSA-N. The full InChI is InChI=1S/C7H15NO2.C7H12O3.H2S/c2*1-5(2)6(8)4-7(9)10-3;/h5-6H,4,8H2,1-3H3;5H,4H2,1-3H3;1H2/t6-;;/m0../s1.
What are the key properties of methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane?
methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane has a molecular weight of 323.46 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane is sourced from PubChem (CID 165061048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).