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

C14H22N2O4 — CID 61132680

IUPAC(2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1c(C)noc1C)C(=O)O
InChIInChI=1S/C14H22N2O4/c1-5-8(2)13(14(18)19)15-12(17)7-6-11-9(3)16-20-10(11)4/h8,13H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t8-,13-/m0/s1
InChIKeyKVRDLKAICVQFHD-SDBXPKJASA-N
MW282.34 g/mol
LogP1.84
Rot. Bonds7

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

(2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 61132680) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID61132680
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1c(C)noc1C)C(=O)O
InChIInChI=1S/C14H22N2O4/c1-5-8(2)13(14(18)19)15-12(17)7-6-11-9(3)16-20-10(11)4/h8,13H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t8-,13-/m0/s1
InChIKeyKVRDLKAICVQFHD-SDBXPKJASA-N
XLogP1.84
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid (CID 61132680) is (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CCc1c(C)noc1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is KVRDLKAICVQFHD-SDBXPKJASA-N. The full InChI is InChI=1S/C14H22N2O4/c1-5-8(2)13(14(18)19)15-12(17)7-6-11-9(3)16-20-10(11)4/h8,13H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t8-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61132680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).