3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid

C14H17BrClNO3 — CID 107937782

IUPAC3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H17BrClNO3/c1-14(2,3)17(5-4-12(18)19)13(20)9-6-10(15)8-11(16)7-9/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyOPLAKHSISFKHLX-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.82
Rot. Bonds4

About 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid

3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid (PubChem CID 107937782) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
PubChem CID107937782
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Name3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H17BrClNO3/c1-14(2,3)17(5-4-12(18)19)13(20)9-6-10(15)8-11(16)7-9/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyOPLAKHSISFKHLX-UHFFFAOYSA-N
XLogP3.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 60826040
3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
CID 81470318
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetic acid
CID 107937807
3-bromo-5-chloro-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 103827088
3-bromo-5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzamide
CID 107939685
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
CID 106860500
3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 66464230
3-bromo-5-chloro-N-ethyl-N-methylbenzamide
CID 103826781
3-bromo-N-butyl-5-chloro-N-methylbenzamide
CID 110415930
5-[(3-bromo-5-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 107938301
3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825288

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid (CID 107937782) is 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid?
The InChIKey is OPLAKHSISFKHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-14(2,3)17(5-4-12(18)19)13(20)9-6-10(15)8-11(16)7-9/h6-8H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid?
3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid has a molecular weight of 362.65 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid is sourced from PubChem (CID 107937782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).