methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate

C8H12N2O2S — CID 140830879

IUPACmethyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate
SMILESCOC(=O)C[C@](C)(N)c1cnsc1
InChIInChI=1S/C8H12N2O2S/c1-8(9,3-7(11)12-2)6-4-10-13-5-6/h4-5H,3,9H2,1-2H3/t8-/m0/s1
InChIKeyNKISQGFLIRFKQC-QMMMGPOBSA-N
MW200.26 g/mol
LogP0.88
Rot. Bonds3

About methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate

methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate (PubChem CID 140830879) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate
PubChem CID140830879
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Namemethyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate
SMILESCOC(=O)C[C@](C)(N)c1cnsc1
InChIInChI=1S/C8H12N2O2S/c1-8(9,3-7(11)12-2)6-4-10-13-5-6/h4-5H,3,9H2,1-2H3/t8-/m0/s1
InChIKeyNKISQGFLIRFKQC-QMMMGPOBSA-N
XLogP0.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate?
The IUPAC name of methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate (CID 140830879) is methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate is COC(=O)C[C@](C)(N)c1cnsc1.
What is the InChIKey of methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate?
The InChIKey is NKISQGFLIRFKQC-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-8(9,3-7(11)12-2)6-4-10-13-5-6/h4-5H,3,9H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate?
methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate has a molecular weight of 200.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate is sourced from PubChem (CID 140830879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).