(2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid

C13H14ClN3O3 — CID 122049627

IUPAC(2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1nc(-c2cccc(Cl)c2)no1)C(=O)O
InChIInChI=1S/C13H14ClN3O3/c1-7(2)10(12(18)19)15-13-16-11(17-20-13)8-4-3-5-9(14)6-8/h3-7,10H,1-2H3,(H,18,19)(H,15,16,17)/t10-/m0/s1
InChIKeyUGSXTBFAVBSHOF-JTQLQIEISA-N
MW295.73 g/mol
LogP2.91
Rot. Bonds5

About (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid

(2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid (PubChem CID 122049627) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid
PubChem CID122049627
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name(2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1nc(-c2cccc(Cl)c2)no1)C(=O)O
InChIInChI=1S/C13H14ClN3O3/c1-7(2)10(12(18)19)15-13-16-11(17-20-13)8-4-3-5-9(14)6-8/h3-7,10H,1-2H3,(H,18,19)(H,15,16,17)/t10-/m0/s1
InChIKeyUGSXTBFAVBSHOF-JTQLQIEISA-N
XLogP2.91
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
(2S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]propanoic acid
CID 167843922
(2R)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 119326200
methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 67070965
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
(2S)-3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanoic acid
CID 122049666
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
1-butan-2-yl-3-[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50777556
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 46128953
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(methylamino)propanamide
CID 119787997
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanehydrazide
CID 67071022
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 65263615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid (CID 122049627) is (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1nc(-c2cccc(Cl)c2)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid?
The InChIKey is UGSXTBFAVBSHOF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-7(2)10(12(18)19)15-13-16-11(17-20-13)8-4-3-5-9(14)6-8/h3-7,10H,1-2H3,(H,18,19)(H,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid has a molecular weight of 295.73 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 122049627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).