4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid

C15H20BrNO4 — CID 119173132

IUPAC4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid
SMILESCC(C)Oc1cc(Br)cc(C(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C15H20BrNO4/c1-10(2)21-13-8-11(7-12(16)9-13)15(20)17(3)6-4-5-14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)
InChIKeyMOGOIDUWQTUVMF-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.17
Rot. Bonds7

About 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid

4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid (PubChem CID 119173132) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid
PubChem CID119173132
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid
SMILESCC(C)Oc1cc(Br)cc(C(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C15H20BrNO4/c1-10(2)21-13-8-11(7-12(16)9-13)15(20)17(3)6-4-5-14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)
InChIKeyMOGOIDUWQTUVMF-UHFFFAOYSA-N
XLogP3.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
CID 119209283
4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
CID 43240368
4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid
CID 119172677
4-[(4-methoxy-2-propan-2-yloxybenzoyl)-methylamino]butanoic acid
CID 120684507
N-(5-bromopentyl)-N-methyl-4-propan-2-yloxybenzamide
CID 107206141
4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
CID 43640140
4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 91943223
2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid
CID 119223842
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
3-bromo-N-butyl-5-chloro-N-methylbenzamide
CID 110415930
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
3,5-dibromo-N-methyl-N-pent-4-enylbenzamide
CID 103908739

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid (CID 119173132) is 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid is CC(C)Oc1cc(Br)cc(C(=O)N(C)CCCC(=O)O)c1.
What is the InChIKey of 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid?
The InChIKey is MOGOIDUWQTUVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-10(2)21-13-8-11(7-12(16)9-13)15(20)17(3)6-4-5-14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid?
4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 119173132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).