3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid

C14H20N2O4 — CID 119207578

IUPAC3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1noc2c1CCCC2
InChIInChI=1S/C14H20N2O4/c1-9(2)16(8-7-12(17)18)14(19)13-10-5-3-4-6-11(10)20-15-13/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyAUQKCTFRADGRJF-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.88
Rot. Bonds5

About 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid

3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid (PubChem CID 119207578) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid
PubChem CID119207578
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1noc2c1CCCC2
InChIInChI=1S/C14H20N2O4/c1-9(2)16(8-7-12(17)18)14(19)13-10-5-3-4-6-11(10)20-15-13/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyAUQKCTFRADGRJF-UHFFFAOYSA-N
XLogP1.88
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid (CID 119207578) is 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1noc2c1CCCC2.
What is the InChIKey of 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid?
The InChIKey is AUQKCTFRADGRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)16(8-7-12(17)18)14(19)13-10-5-3-4-6-11(10)20-15-13/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid?
3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119207578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).