(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid

C9H14ClN3O2S — CID 107773689

IUPAC(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid
SMILESCc1nn(C)c(CSC[C@@H](N)C(=O)O)c1Cl
InChIInChI=1S/C9H14ClN3O2S/c1-5-8(10)7(13(2)12-5)4-16-3-6(11)9(14)15/h6H,3-4,11H2,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyYGGPXHQIXMGMFD-ZCFIWIBFSA-N
MW263.75 g/mol
LogP1.03
Rot. Bonds5

About (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 107773689) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID107773689
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid
SMILESCc1nn(C)c(CSC[C@@H](N)C(=O)O)c1Cl
InChIInChI=1S/C9H14ClN3O2S/c1-5-8(10)7(13(2)12-5)4-16-3-6(11)9(14)15/h6H,3-4,11H2,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyYGGPXHQIXMGMFD-ZCFIWIBFSA-N
XLogP1.03
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid
CID 104876117
2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid
CID 43385512
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608588
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
(2R)-2-amino-3-[(2-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 107043232
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354692
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methylpentan-2-one
CID 116581212
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methoxy-4-methylpentan-2-amine
CID 103027416
2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid
CID 62738079
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596
(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 107773582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid (CID 107773689) is (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid is Cc1nn(C)c(CSC[C@@H](N)C(=O)O)c1Cl.
What is the InChIKey of (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is YGGPXHQIXMGMFD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-5-8(10)7(13(2)12-5)4-16-3-6(11)9(14)15/h6H,3-4,11H2,1-2H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 263.75 g/mol, XLogP of 1.03, 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-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).