3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid

C14H17N3O4 — CID 64895304

IUPAC3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCC(C)c1nc2cc(NC(=O)C(N)CC(=O)O)ccc2o1
InChIInChI=1S/C14H17N3O4/c1-7(2)14-17-10-5-8(3-4-11(10)21-14)16-13(20)9(15)6-12(18)19/h3-5,7,9H,6,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRZOJOVPEXNDUPV-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.69
Rot. Bonds5

About 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid

3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid (PubChem CID 64895304) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid
PubChem CID64895304
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCC(C)c1nc2cc(NC(=O)C(N)CC(=O)O)ccc2o1
InChIInChI=1S/C14H17N3O4/c1-7(2)14-17-10-5-8(3-4-11(10)21-14)16-13(20)9(15)6-12(18)19/h3-5,7,9H,6,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRZOJOVPEXNDUPV-UHFFFAOYSA-N
XLogP1.69
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid with MolForge

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Related Compounds

2-amino-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)butanamide
CID 43711177
(2S,3S)-2-amino-3-methyl-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)pentanamide
CID 61179344
2-(propan-2-ylamino)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)acetamide
CID 60843076
(2R)-N-carbamoyl-2-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]propanamide
CID 34339582
2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride
CID 119956615
N-(2-propan-2-yl-1,3-benzoxazol-5-yl)imidazole-1-carboxamide
CID 81257574
4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid
CID 64888528
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butan-2-yl]benzamide
CID 55620274
N-(2-propan-2-yl-1,3-benzoxazol-6-yl)propanamide
CID 53017044
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393
3-acetamido-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46401870
3,5-dimethoxy-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46424516

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid (CID 64895304) is 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid is CC(C)c1nc2cc(NC(=O)C(N)CC(=O)O)ccc2o1.
What is the InChIKey of 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The InChIKey is RZOJOVPEXNDUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-7(2)14-17-10-5-8(3-4-11(10)21-14)16-13(20)9(15)6-12(18)19/h3-5,7,9H,6,15H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid?
3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 64895304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).