4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid

C14H17N3O4 — CID 64888528

IUPAC4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid
SMILESCCc1nc2cc(NC(=O)C(N)CCC(=O)O)ccc2o1
InChIInChI=1S/C14H17N3O4/c1-2-12-17-10-7-8(3-5-11(10)21-12)16-14(20)9(15)4-6-13(18)19/h3,5,7,9H,2,4,6,15H2,1H3,(H,16,20)(H,18,19)
InChIKeyCJRWLGNSBKSTJJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.52
Rot. Bonds6

About 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid

4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid (PubChem CID 64888528) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid
PubChem CID64888528
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid
SMILESCCc1nc2cc(NC(=O)C(N)CCC(=O)O)ccc2o1
InChIInChI=1S/C14H17N3O4/c1-2-12-17-10-7-8(3-5-11(10)21-12)16-14(20)9(15)4-6-13(18)19/h3,5,7,9H,2,4,6,15H2,1H3,(H,16,20)(H,18,19)
InChIKeyCJRWLGNSBKSTJJ-UHFFFAOYSA-N
XLogP1.52
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride
CID 119956615
(2S)-2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)propanamide;hydrochloride
CID 119290751
6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid
CID 60933247
2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
CID 60944281
3-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)-2-methoxypropanamide
CID 106111892
7-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)heptanamide
CID 60946050
6-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)hexanamide
CID 60945929
3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 64895304
4-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)benzamide
CID 60945682
1-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119725949
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
2-amino-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)butanamide
CID 43711177

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid (CID 64888528) is 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid is CCc1nc2cc(NC(=O)C(N)CCC(=O)O)ccc2o1.
What is the InChIKey of 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid?
The InChIKey is CJRWLGNSBKSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-12-17-10-7-8(3-5-11(10)21-12)16-14(20)9(15)4-6-13(18)19/h3,5,7,9H,2,4,6,15H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid?
4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 64888528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).