2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid

C14H18BrNO3 — CID 62817750

IUPAC2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCc1cccc(Br)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-14(2,13(18)19)16(3)12(17)8-7-10-5-4-6-11(15)9-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKeyBRHVEIUCVLUGAA-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.70
Rot. Bonds5

About 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid

2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62817750) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID62817750
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCc1cccc(Br)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-14(2,13(18)19)16(3)12(17)8-7-10-5-4-6-11(15)9-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKeyBRHVEIUCVLUGAA-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62820601
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 112792574
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
3-(3-bromophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpropanamide
CID 54993578
3-(3-bromophenyl)propanamide;ethane
CID 91218964
4-amino-N-[2-(3-bromophenyl)ethyl]-N,4-dimethylpentanamide
CID 115157634
2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 60830103
3-(3-bromophenyl)propanoyl chloride
CID 12607235
3-(3-bromophenyl)propanamide
CID 20823841
2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 55123873
5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
CID 115163898

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid (CID 62817750) is 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCc1cccc(Br)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BRHVEIUCVLUGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,13(18)19)16(3)12(17)8-7-10-5-4-6-11(15)9-10/h4-6,9H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).