methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate

C7H14N2O3S — CID 57166150

IUPACmethyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
SMILESCOC(=O)C(N)(CCSC)C(N)=O
InChIInChI=1S/C7H14N2O3S/c1-12-6(11)7(9,5(8)10)3-4-13-2/h3-4,9H2,1-2H3,(H2,8,10)
InChIKeyKBFYBQSEHAJAGS-UHFFFAOYSA-N
MW206.27 g/mol
LogP-0.90
Rot. Bonds5

About methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate

methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate (PubChem CID 57166150) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
PubChem CID57166150
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Namemethyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
SMILESCOC(=O)C(N)(CCSC)C(N)=O
InChIInChI=1S/C7H14N2O3S/c1-12-6(11)7(9,5(8)10)3-4-13-2/h3-4,9H2,1-2H3,(H2,8,10)
InChIKeyKBFYBQSEHAJAGS-UHFFFAOYSA-N
XLogP-0.90
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655
methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate
CID 67605654
methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate
CID 87194835
1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate
CID 132851243
methyl (2R)-2-amino-2-methyl-3-methylsulfanylpropanoate
CID 45086744
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate
CID 174653453
(2S)-2-amino-2-methyl-5-methylsulfanylpentanamide
CID 10442235
methyl (2R)-2,3-diamino-2-methyl-3-oxopropanoate
CID 87710360
(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
CID 79623355
methyl (2R)-2,3-diamino-2-methyl-3-oxopropanoate;hydrochloride
CID 87710370

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate (CID 57166150) is methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate is COC(=O)C(N)(CCSC)C(N)=O.
What is the InChIKey of methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate?
The InChIKey is KBFYBQSEHAJAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-12-6(11)7(9,5(8)10)3-4-13-2/h3-4,9H2,1-2H3,(H2,8,10).
What are the key properties of methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate?
methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate has a molecular weight of 206.27 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate is sourced from PubChem (CID 57166150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).