(3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid

C7H10N2O2S — CID 122538021

IUPAC(3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid
SMILESC[C@](N)(CC(=O)O)c1cnsc1
InChIInChI=1S/C7H10N2O2S/c1-7(8,2-6(10)11)5-3-9-12-4-5/h3-4H,2,8H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeySQCPBEPURXYTQE-ZETCQYMHSA-N
MW186.24 g/mol
LogP0.79
Rot. Bonds3

About (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid

(3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid (PubChem CID 122538021) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid
PubChem CID122538021
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name(3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid
SMILESC[C@](N)(CC(=O)O)c1cnsc1
InChIInChI=1S/C7H10N2O2S/c1-7(8,2-6(10)11)5-3-9-12-4-5/h3-4H,2,8H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeySQCPBEPURXYTQE-ZETCQYMHSA-N
XLogP0.79
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid?
The IUPAC name of (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid (CID 122538021) is (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid?
The canonical SMILES for (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid is C[C@](N)(CC(=O)O)c1cnsc1.
What is the InChIKey of (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid?
The InChIKey is SQCPBEPURXYTQE-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-7(8,2-6(10)11)5-3-9-12-4-5/h3-4H,2,8H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid?
(3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid has a molecular weight of 186.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid is sourced from PubChem (CID 122538021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).