2-[(4-bromophenyl)carbamoylamino]octanedioic acid

C15H19BrN2O5 — CID 91541031

IUPAC2-[(4-bromophenyl)carbamoylamino]octanedioic acid
SMILESO=C(O)CCCCCC(NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H19BrN2O5/c16-10-6-8-11(9-7-10)17-15(23)18-12(14(21)22)4-2-1-3-5-13(19)20/h6-9,12H,1-5H2,(H,19,20)(H,21,22)(H2,17,18,23)
InChIKeyDTFOJUALKANZAQ-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.06
Rot. Bonds9

About 2-[(4-bromophenyl)carbamoylamino]octanedioic acid

2-[(4-bromophenyl)carbamoylamino]octanedioic acid (PubChem CID 91541031) has the molecular formula C15H19BrN2O5 and a molecular weight of 387.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoylamino]octanedioic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoylamino]octanedioic acid
PubChem CID91541031
Molecular FormulaC15H19BrN2O5
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Name2-[(4-bromophenyl)carbamoylamino]octanedioic acid
SMILESO=C(O)CCCCCC(NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H19BrN2O5/c16-10-6-8-11(9-7-10)17-15(23)18-12(14(21)22)4-2-1-3-5-13(19)20/h6-9,12H,1-5H2,(H,19,20)(H,21,22)(H2,17,18,23)
InChIKeyDTFOJUALKANZAQ-UHFFFAOYSA-N
XLogP3.06
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.06
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

(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
5-[(4-bromophenyl)carbamoylamino]hexanoic acid
CID 82846118
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 150926741
2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid
CID 140523075
(2R)-2-[(5-methyl-3-pyridinyl)carbamoylamino]hexanedioic acid
CID 107841591
(2R)-2-(1H-pyrazol-4-ylcarbamoylamino)hexanedioic acid
CID 114007193

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoylamino]octanedioic acid?
The IUPAC name of 2-[(4-bromophenyl)carbamoylamino]octanedioic acid (CID 91541031) is 2-[(4-bromophenyl)carbamoylamino]octanedioic acid.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoylamino]octanedioic acid?
The canonical SMILES for 2-[(4-bromophenyl)carbamoylamino]octanedioic acid is O=C(O)CCCCCC(NC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)carbamoylamino]octanedioic acid?
The InChIKey is DTFOJUALKANZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O5/c16-10-6-8-11(9-7-10)17-15(23)18-12(14(21)22)4-2-1-3-5-13(19)20/h6-9,12H,1-5H2,(H,19,20)(H,21,22)(H2,17,18,23).
What are the key properties of 2-[(4-bromophenyl)carbamoylamino]octanedioic acid?
2-[(4-bromophenyl)carbamoylamino]octanedioic acid has a molecular weight of 387.23 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoylamino]octanedioic acid is sourced from PubChem (CID 91541031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).