(2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid

C13H20N2O4 — CID 110835089

IUPAC(2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(C(C)(C)C)o1)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-7(2)9(12(17)18)15-10(16)11-14-6-8(19-11)13(3,4)5/h6-7,9H,1-5H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyDXOIFVUOTQYCKC-VIFPVBQESA-N
MW268.31 g/mol
LogP1.81
Rot. Bonds4

About (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 110835089) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID110835089
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(C(C)(C)C)o1)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-7(2)9(12(17)18)15-10(16)11-14-6-8(19-11)13(3,4)5/h6-7,9H,1-5H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyDXOIFVUOTQYCKC-VIFPVBQESA-N
XLogP1.81
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]butanoic acid
CID 110835099
3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid
CID 115729571
(2R)-2-[(2,5-dichloropyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 114036881
(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid
CID 66572649
(2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid
CID 110835220
3-methyl-2-[(5-methyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 119348465
(2S)-2-[(5-chloropyrazine-2-carbonyl)amino]-3-methylbutanoic acid
CID 107371470
(2R)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]butanoic acid
CID 30066832
(2S)-2-[[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-oxazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52932713
3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 120513288
(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 103804178
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 55154383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid (CID 110835089) is (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ncc(C(C)(C)C)o1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is DXOIFVUOTQYCKC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7(2)9(12(17)18)15-10(16)11-14-6-8(19-11)13(3,4)5/h6-7,9H,1-5H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 110835089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).