(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid

C13H15BrN2O5 — CID 107838137

IUPAC(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c14-8-3-1-4-9(7-8)15-13(21)16-10(12(19)20)5-2-6-11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m1/s1
InChIKeyYUHFTOJXWBGLPG-SNVBAGLBSA-N
MW359.18 g/mol
LogP2.28
Rot. Bonds7

About (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid

(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid (PubChem CID 107838137) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
PubChem CID107838137
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c14-8-3-1-4-9(7-8)15-13(21)16-10(12(19)20)5-2-6-11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m1/s1
InChIKeyYUHFTOJXWBGLPG-SNVBAGLBSA-N
XLogP2.28
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[(4-bromophenyl)carbamoylamino]octanedioic acid
CID 91541031
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
(2R)-2-[(5-methyl-3-pyridinyl)carbamoylamino]hexanedioic acid
CID 107841591
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 7680245

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid?
The IUPAC name of (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid (CID 107838137) is (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid?
The InChIKey is YUHFTOJXWBGLPG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c14-8-3-1-4-9(7-8)15-13(21)16-10(12(19)20)5-2-6-11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid?
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid has a molecular weight of 359.18 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid is sourced from PubChem (CID 107838137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).