2-[(3-bromophenyl)carbamoylamino]pentanoic acid

C12H15BrN2O3 — CID 61191177

IUPAC2-[(3-bromophenyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-4-10(11(16)17)15-12(18)14-9-6-3-5-8(13)7-9/h3,5-7,10H,2,4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyOVRKYXOXTZJHJT-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.82
Rot. Bonds5

About 2-[(3-bromophenyl)carbamoylamino]pentanoic acid

2-[(3-bromophenyl)carbamoylamino]pentanoic acid (PubChem CID 61191177) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)carbamoylamino]pentanoic acid
PubChem CID61191177
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-[(3-bromophenyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-4-10(11(16)17)15-12(18)14-9-6-3-5-8(13)7-9/h3,5-7,10H,2,4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyOVRKYXOXTZJHJT-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
(2R)-2-[(3-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 107565988
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251
(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 2-[(3-bromophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-[(3-bromophenyl)carbamoylamino]pentanoic acid (CID 61191177) is 2-[(3-bromophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)carbamoylamino]pentanoic acid is CCCC(NC(=O)Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)carbamoylamino]pentanoic acid?
The InChIKey is OVRKYXOXTZJHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-4-10(11(16)17)15-12(18)14-9-6-3-5-8(13)7-9/h3,5-7,10H,2,4H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3-bromophenyl)carbamoylamino]pentanoic acid?
2-[(3-bromophenyl)carbamoylamino]pentanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 61191177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).