(2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid

C11H15ClN2O4S — CID 91639298

IUPAC(2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CCc1cc(Cl)no1)C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-19-5-4-8(11(16)17)13-10(15)3-2-7-6-9(12)14-18-7/h6,8H,2-5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyJSNTXMQPYTZKPC-QMMMGPOBSA-N
MW306.77 g/mol
LogP1.58
Rot. Bonds8

About (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 91639298) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID91639298
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name(2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CCc1cc(Cl)no1)C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-19-5-4-8(11(16)17)13-10(15)3-2-7-6-9(12)14-18-7/h6,8H,2-5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyJSNTXMQPYTZKPC-QMMMGPOBSA-N
XLogP1.58
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-1,2-oxazol-5-yl)-N-[(3R)-thiolan-3-yl]propanamide
CID 29218345
3-(3-chloro-1,2-oxazol-5-yl)-N-[(3S)-thiolan-3-yl]propanamide
CID 29218349
3-(3-chloro-5-isoxazolyl)-N-(tetrahydro-3-thienyl)propanamide
CID 45203025
N-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-L-isoleucine
CID 91639304
(S)-3-(3-chloroisoxazol-5-yl)-N-(1-hydroxy-4-(methylthio)butan-2-yl)propanamide
CID 91640619
3-(3-chloro-1,2-oxazol-5-yl)-N-[1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide
CID 91821155
1-[3-(3-Chloroisoxazol-5-yl)propanoyl]piperidine-2-carboxylic acid
CID 121501546
3-(3-chloro-1,2-oxazol-5-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide
CID 124864688
(2R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidine-2-carboxylic acid
CID 126434823
(2S)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidine-2-carboxylic acid
CID 126434824
N-(cis-4-{[3-(3-chloro-5-isoxazolyl)propanoyl]amino}-1,1-dioxidotetrahydro-3-thienyl)-2,2-dimethylpropanamide
CID 138385665
2-[3-(3-Chloro-1,2-oxazol-5-yl)propanoylamino]butanoic acid
CID 166390423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid (CID 91639298) is (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CCc1cc(Cl)no1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is JSNTXMQPYTZKPC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-19-5-4-8(11(16)17)13-10(15)3-2-7-6-9(12)14-18-7/h6,8H,2-5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 306.77 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 91639298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).