3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid

C9H13N3O4 — CID 65487783

IUPAC3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid
SMILESCc1noc(NC(=O)C(N)CC(=O)O)c1C
InChIInChI=1S/C9H13N3O4/c1-4-5(2)12-16-9(4)11-8(15)6(10)3-7(13)14/h6H,3,10H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyMVARIVZNCREHHU-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.03
Rot. Bonds4

About 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid

3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid (PubChem CID 65487783) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid
PubChem CID65487783
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid
SMILESCc1noc(NC(=O)C(N)CC(=O)O)c1C
InChIInChI=1S/C9H13N3O4/c1-4-5(2)12-16-9(4)11-8(15)6(10)3-7(13)14/h6H,3,10H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyMVARIVZNCREHHU-UHFFFAOYSA-N
XLogP0.03
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Acetamide, 2-(diethylamino)-N-(3,4-dimethyl-5-isoxazyl)-, monohydrochloride
CID 3053716
2-(diethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide
CID 56636
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79261456
3,4-dimethyl-N-propan-2-yl-1,2-oxazol-5-amine
CID 56994718
N-(3,4-dimethyl-1,2-oxazol-5-yl)propanamide
CID 58831701
(3,4-Dimethyl-1,2-oxazol-5-yl)carbamic acid
CID 68521770
[4-[N'-(4-methoxy-4-oxobutanoyl)oxycarbamimidoyl]-3-methyl-1,2-oxazol-5-yl]carbamic acid
CID 173207981
2-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)butanamide
CID 56634
2-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbutanamide
CID 56723
2-(diethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)butanamide
CID 56764
2-(diethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbutanamide
CID 56822
2-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)propanamide
CID 16205739

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid (CID 65487783) is 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid is Cc1noc(NC(=O)C(N)CC(=O)O)c1C.
What is the InChIKey of 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid?
The InChIKey is MVARIVZNCREHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-5(2)12-16-9(4)11-8(15)6(10)3-7(13)14/h6H,3,10H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 65487783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).