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

C16H20ClN3O3 — CID 122100215

IUPAC(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O
InChIInChI=1S/C16H20ClN3O3/c1-3-10(2)14(16(21)22)18-9-8-13-19-15(20-23-13)11-4-6-12(17)7-5-11/h4-7,10,14,18H,3,8-9H2,1-2H3,(H,21,22)/t10-,14-/m0/s1
InChIKeyXAWBUSYEXODXMA-HZMBPMFUSA-N
MW337.81 g/mol
LogP3.02
Rot. Bonds8

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

(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid (PubChem CID 122100215) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
PubChem CID122100215
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O
InChIInChI=1S/C16H20ClN3O3/c1-3-10(2)14(16(21)22)18-9-8-13-19-15(20-23-13)11-4-6-12(17)7-5-11/h4-7,10,14,18H,3,8-9H2,1-2H3,(H,21,22)/t10-,14-/m0/s1
InChIKeyXAWBUSYEXODXMA-HZMBPMFUSA-N
XLogP3.02
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentanamide
CID 119782360
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methoxypropanamide
CID 120989493
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
CID 119188396
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
(2R)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylpropanamide
CID 9227893
(2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 95233554
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid
CID 122083039
4-tert-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 51064630
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
CID 9470716
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94051750

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid (CID 122100215) is (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid?
The InChIKey is XAWBUSYEXODXMA-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-3-10(2)14(16(21)22)18-9-8-13-19-15(20-23-13)11-4-6-12(17)7-5-11/h4-7,10,14,18H,3,8-9H2,1-2H3,(H,21,22)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid?
(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid has a molecular weight of 337.81 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122100215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).