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

C6H8N2O2S — CID 96740694

IUPAC(3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cnsc1
InChIInChI=1S/C6H8N2O2S/c7-5(1-6(9)10)4-2-8-11-3-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
InChIKeyWCNZJHGDHYYQJV-YFKPBYRVSA-N
MW172.21 g/mol
LogP0.62
Rot. Bonds3

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

(3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid (PubChem CID 96740694) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid
PubChem CID96740694
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name(3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cnsc1
InChIInChI=1S/C6H8N2O2S/c7-5(1-6(9)10)4-2-8-11-3-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
InChIKeyWCNZJHGDHYYQJV-YFKPBYRVSA-N
XLogP0.62
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,3-Trifluoro-3-(1,2-thiazol-4-yl)propanoic acid
CID 165596883
2,2-Difluoro-3-(1,2-thiazol-4-yl)propanoic acid
CID 165834543
3-(Isothiazol-4-yl)propanoic acid
CID 82595969
(3S)-3-amino-3-(1,2-thiazol-4-yl)butanoic acid
CID 122538021
methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate
CID 140830879
Methyl 3-amino-3-(1,2-thiazol-4-yl)butanoate
CID 175003061
2-Amino-3-(1,2-thiazol-4-yl)propanoic acid
CID 82411877
(3R)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid
CID 96740693
methyl (3R)-3-amino-3-(1,2-thiazol-4-yl)propanoate
CID 165505899
(3S)-3-amino-3-(1,2-thiazol-4-yl)propanamide
CID 165507544
ethyl (3R)-3-amino-3-(1,2-thiazol-4-yl)propanoate
CID 165507782
ethyl (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoate
CID 165508376

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid (CID 96740694) is (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid is N[C@@H](CC(=O)O)c1cnsc1.
What is the InChIKey of (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid?
The InChIKey is WCNZJHGDHYYQJV-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H8N2O2S/c7-5(1-6(9)10)4-2-8-11-3-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid?
(3S)-3-amino-3-(1,2-thiazol-4-yl)propanoic acid has a molecular weight of 172.21 g/mol, XLogP of 0.62, 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)propanoic acid is sourced from PubChem (CID 96740694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).