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

C12H17ClN2O4 — CID 91639304

IUPAC(2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCc1cc(Cl)no1)C(=O)O
InChIInChI=1S/C12H17ClN2O4/c1-3-7(2)11(12(17)18)14-10(16)5-4-8-6-9(13)15-19-8/h6-7,11H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t7-,11+/m1/s1
InChIKeyPRONLOXVAYXQNT-HQJQHLMTSA-N
MW288.73 g/mol
LogP1.88
Rot. Bonds7

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

(2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 91639304) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID91639304
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name(2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCc1cc(Cl)no1)C(=O)O
InChIInChI=1S/C12H17ClN2O4/c1-3-7(2)11(12(17)18)14-10(16)5-4-8-6-9(13)15-19-8/h6-7,11H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t7-,11+/m1/s1
InChIKeyPRONLOXVAYXQNT-HQJQHLMTSA-N
XLogP1.88
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid (CID 91639304) is (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)CCc1cc(Cl)no1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is PRONLOXVAYXQNT-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-3-7(2)11(12(17)18)14-10(16)5-4-8-6-9(13)15-19-8/h6-7,11H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t7-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid?
(2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 288.73 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 91639304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).