(2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid

C10H14N2O4 — CID 61143807

IUPAC(2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccno1)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-10(2,3)7(9(14)15)12-8(13)6-4-5-11-16-6/h4-5,7H,1-3H3,(H,12,13)(H,14,15)/t7-/m1/s1
InChIKeyBGOYZOXFZWEQOX-SSDOTTSWSA-N
MW226.23 g/mol
LogP0.90
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid

(2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid (PubChem CID 61143807) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid
PubChem CID61143807
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccno1)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-10(2,3)7(9(14)15)12-8(13)6-4-5-11-16-6/h4-5,7H,1-3H3,(H,12,13)(H,14,15)/t7-/m1/s1
InChIKeyBGOYZOXFZWEQOX-SSDOTTSWSA-N
XLogP0.90
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,2-oxazole-5-carbonylamino)propanoic acid
CID 28777798
3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421303
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61144631
(2S)-3,3-dimethyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoic acid
CID 61143265
(2R)-2-[(5-ethylfuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 93054886
3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid
CID 115824386
N-(1-cyclopropylethyl)-1,2-oxazole-5-carboxamide
CID 130718675
2-cyclopropyl-2-(1,2-oxazole-5-carbonylamino)acetic acid
CID 62697237
(2R)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 93054926
(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 93054958
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 94881678
3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 62849345

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid (CID 61143807) is (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)c1ccno1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid?
The InChIKey is BGOYZOXFZWEQOX-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,3)7(9(14)15)12-8(13)6-4-5-11-16-6/h4-5,7H,1-3H3,(H,12,13)(H,14,15)/t7-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid is sourced from PubChem (CID 61143807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).