3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid

C9H13N3O4 — CID 96602911

IUPAC3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N(C(N)=O)c1cnco1
InChIInChI=1S/C9H13N3O4/c1-9(2,3-7(13)14)12(8(10)15)6-4-11-5-16-6/h4-5H,3H2,1-2H3,(H2,10,15)(H,13,14)
InChIKeyXDSCQDNQGDWHNI-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.81
Rot. Bonds4

About 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid

3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid (PubChem CID 96602911) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid
PubChem CID96602911
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N(C(N)=O)c1cnco1
InChIInChI=1S/C9H13N3O4/c1-9(2,3-7(13)14)12(8(10)15)6-4-11-5-16-6/h4-5H,3H2,1-2H3,(H2,10,15)(H,13,14)
InChIKeyXDSCQDNQGDWHNI-UHFFFAOYSA-N
XLogP0.81
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid
CID 96603478
3-[carbamoyl(1H-imidazol-2-yl)amino]-3-methylbutanoic acid
CID 96603476
3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid
CID 96603477
4-amino-4-(1,3-oxazol-5-yl)butanoic acid
CID 82598143
1,3-oxazole-5-carboxamide
CID 22318809
3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid
CID 96599662
(3S)-3-amino-3-(3-methylimidazol-4-yl)butanoic acid
CID 122538046
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
CID 117042368
3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid
CID 110836058
4-amino-3-(1,3-oxazol-5-yl)butanoic acid
CID 82598142
4-(1,3-oxazol-5-yl)butan-2-one
CID 69229918
3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid
CID 115164800

Frequently Asked Questions

What is the IUPAC name of 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid (CID 96602911) is 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)N(C(N)=O)c1cnco1.
What is the InChIKey of 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid?
The InChIKey is XDSCQDNQGDWHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-9(2,3-7(13)14)12(8(10)15)6-4-11-5-16-6/h4-5H,3H2,1-2H3,(H2,10,15)(H,13,14).
What are the key properties of 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid?
3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 96602911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).