4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid

C14H19BrN2O3 — CID 61202518

IUPAC4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
SMILESCC(C)C(C)N(C)C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-8(2)9(3)17(4)14(20)16-12-7-10(15)5-6-11(12)13(18)19/h5-9H,1-4H3,(H,16,20)(H,18,19)
InChIKeyKRJXFFXRRPCXJY-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.66
Rot. Bonds4

About 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid

4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 61202518) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID61202518
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
SMILESCC(C)C(C)N(C)C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-8(2)9(3)17(4)14(20)16-12-7-10(15)5-6-11(12)13(18)19/h5-9H,1-4H3,(H,16,20)(H,18,19)
InChIKeyKRJXFFXRRPCXJY-UHFFFAOYSA-N
XLogP3.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 61193976
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223
4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82939588
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
4-bromo-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63655148
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62639776
4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61449996
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide
CID 107023162
4-bromo-2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63692734
2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
CID 82012029

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid (CID 61202518) is 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid is CC(C)C(C)N(C)C(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is KRJXFFXRRPCXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)9(3)17(4)14(20)16-12-7-10(15)5-6-11(12)13(18)19/h5-9H,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid?
4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61202518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).