3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid

C12H14BrN3O4 — CID 107814007

IUPAC3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
SMILESNC(=O)CCCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrN3O4/c13-8-4-3-7(11(18)19)6-9(8)16-12(20)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyBTVZRJIECMASGW-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.53
Rot. Bonds6

About 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid

3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid (PubChem CID 107814007) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
PubChem CID107814007
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
SMILESNC(=O)CCCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrN3O4/c13-8-4-3-7(11(18)19)6-9(8)16-12(20)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyBTVZRJIECMASGW-UHFFFAOYSA-N
XLogP1.53
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
CID 61406098
4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106295220
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid?
The IUPAC name of 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid (CID 107814007) is 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid is NC(=O)CCCNC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid?
The InChIKey is BTVZRJIECMASGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c13-8-4-3-7(11(18)19)6-9(8)16-12(20)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid?
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid has a molecular weight of 344.17 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid is sourced from PubChem (CID 107814007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).