4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid

C15H18N2O4 — CID 119172919

IUPAC4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCc1nc2ccccc2o1
InChIInChI=1S/C15H18N2O4/c1-17(10-4-7-15(19)20)14(18)9-8-13-16-11-5-2-3-6-12(11)21-13/h2-3,5-6H,4,7-10H2,1H3,(H,19,20)
InChIKeyVLHXSGCUPZNVDD-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.08
Rot. Bonds7

About 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid

4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid (PubChem CID 119172919) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid
PubChem CID119172919
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCc1nc2ccccc2o1
InChIInChI=1S/C15H18N2O4/c1-17(10-4-7-15(19)20)14(18)9-8-13-16-11-5-2-3-6-12(11)21-13/h2-3,5-6H,4,7-10H2,1H3,(H,19,20)
InChIKeyVLHXSGCUPZNVDD-UHFFFAOYSA-N
XLogP2.08
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]propyl]-N-methylpentanamide
CID 166370199
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
3-(1,3-benzoxazol-2-yl)-N-[(4-bromophenyl)methyl]-N-methylpropanamide
CID 9428747
N-(2-aminoethyl)-3-(1,3-benzoxazol-2-yl)-N-(2-phenylethyl)propanamide;dihydrochloride
CID 120886931
2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
CID 152770832
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
CID 119238117
3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid
CID 60988746
2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425891
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
CID 119172916
3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 100510503

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid (CID 119172919) is 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CCc1nc2ccccc2o1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid?
The InChIKey is VLHXSGCUPZNVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-17(10-4-7-15(19)20)14(18)9-8-13-16-11-5-2-3-6-12(11)21-13/h2-3,5-6H,4,7-10H2,1H3,(H,19,20).
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid?
4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid is sourced from PubChem (CID 119172919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).