(2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid

C7H10N2O2S2 — CID 107773520

IUPAC(2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
SMILESN[C@H](CSCc1cncs1)C(=O)O
InChIInChI=1S/C7H10N2O2S2/c8-6(7(10)11)3-12-2-5-1-9-4-13-5/h1,4,6H,2-3,8H2,(H,10,11)/t6-/m1/s1
InChIKeyAJOFNFHJBONSDY-ZCFIWIBFSA-N
MW218.30 g/mol
LogP0.79
Rot. Bonds5

About (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid

(2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid (PubChem CID 107773520) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
PubChem CID107773520
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name(2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
SMILESN[C@H](CSCc1cncs1)C(=O)O
InChIInChI=1S/C7H10N2O2S2/c8-6(7(10)11)3-12-2-5-1-9-4-13-5/h1,4,6H,2-3,8H2,(H,10,11)/t6-/m1/s1
InChIKeyAJOFNFHJBONSDY-ZCFIWIBFSA-N
XLogP0.79
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(thiophen-2-ylmethylsulfanyl)propanoic acid
CID 36690947
(2S)-2-hydroxy-3-(1,3-thiazol-5-yl)propanoic acid
CID 124595713
(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid
CID 96838041
(2R)-2-amino-3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)propanoic acid
CID 61141696
(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid
CID 107773260
(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid
CID 107773669
2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
CID 112643655
2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385562
(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 61142420
(2R)-2-amino-3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]propanoic acid
CID 61142516
3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
CID 43414247
2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid
CID 43386022

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid (CID 107773520) is (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid is N[C@H](CSCc1cncs1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid?
The InChIKey is AJOFNFHJBONSDY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c8-6(7(10)11)3-12-2-5-1-9-4-13-5/h1,4,6H,2-3,8H2,(H,10,11)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid?
(2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid has a molecular weight of 218.30 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107773520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).