2-(2-acetamidopropanoylamino)-3-bromobenzoic acid

C12H13BrN2O4 — CID 63112924

IUPAC2-(2-acetamidopropanoylamino)-3-bromobenzoic acid
SMILESCC(=O)NC(C)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H13BrN2O4/c1-6(14-7(2)16)11(17)15-10-8(12(18)19)4-3-5-9(10)13/h3-6H,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyMFSBLRKYJAYBKZ-UHFFFAOYSA-N
MW329.15 g/mol
LogP1.61
Rot. Bonds4

About 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid

2-(2-acetamidopropanoylamino)-3-bromobenzoic acid (PubChem CID 63112924) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid.

Molecular Properties

Compound Name2-(2-acetamidopropanoylamino)-3-bromobenzoic acid
PubChem CID63112924
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name2-(2-acetamidopropanoylamino)-3-bromobenzoic acid
SMILESCC(=O)NC(C)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H13BrN2O4/c1-6(14-7(2)16)11(17)15-10-8(12(18)19)4-3-5-9(10)13/h3-6H,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyMFSBLRKYJAYBKZ-UHFFFAOYSA-N
XLogP1.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid
CID 113458409
2-[(5-amino-2-methylpentanoyl)amino]-3-bromobenzoic acid
CID 104685043
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
3-bromo-2-[(2,4-dimethylbenzoyl)amino]benzoic acid
CID 63113012
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79010315
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
CID 114032490
2-amino-N-(2,6-dibromophenyl)propanamide
CID 12546848
3-bromo-2-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 63113616

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid?
The IUPAC name of 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid (CID 63112924) is 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid.
What is the SMILES notation for 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid?
The canonical SMILES for 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid is CC(=O)NC(C)C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid?
The InChIKey is MFSBLRKYJAYBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-6(14-7(2)16)11(17)15-10-8(12(18)19)4-3-5-9(10)13/h3-6H,1-2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid?
2-(2-acetamidopropanoylamino)-3-bromobenzoic acid has a molecular weight of 329.15 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidopropanoylamino)-3-bromobenzoic acid is sourced from PubChem (CID 63112924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).