3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid

C13H17BrN2O4 — CID 104763906

IUPAC3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCOC(C)(C)CNC(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-13(2,20-3)7-15-12(19)16-10-5-4-8(11(17)18)6-9(10)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyANHAHHNAAFKUAP-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.69
Rot. Bonds5

About 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid

3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid (PubChem CID 104763906) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
PubChem CID104763906
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCOC(C)(C)CNC(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-13(2,20-3)7-15-12(19)16-10-5-4-8(11(17)18)6-9(10)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyANHAHHNAAFKUAP-UHFFFAOYSA-N
XLogP2.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943447
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943463
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
CID 78992135
2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763977
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382760
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid (CID 104763906) is 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid is COC(C)(C)CNC(=O)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The InChIKey is ANHAHHNAAFKUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,20-3)7-15-12(19)16-10-5-4-8(11(17)18)6-9(10)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 104763906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).