3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid

C14H19BrN2O3 — CID 107813419

IUPAC3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid
SMILESCC(C)(N)C(C)(C)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-13(2,14(3,4)16)12(20)17-10-7-8(11(18)19)5-6-9(10)15/h5-7H,16H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyCHOGMVXNWGZGRG-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.85
Rot. Bonds4

About 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid

3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid (PubChem CID 107813419) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid
PubChem CID107813419
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid
SMILESCC(C)(N)C(C)(C)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-13(2,14(3,4)16)12(20)17-10-7-8(11(18)19)5-6-9(10)15/h5-7H,16H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyCHOGMVXNWGZGRG-UHFFFAOYSA-N
XLogP2.85
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813530
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-methylbenzamide
CID 65264856
3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
CID 107813538
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid (CID 107813419) is 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid is CC(C)(N)C(C)(C)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid?
The InChIKey is CHOGMVXNWGZGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-13(2,14(3,4)16)12(20)17-10-7-8(11(18)19)5-6-9(10)15/h5-7H,16H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid?
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).