2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid

C14H16BrN3O3 — CID 107799809

IUPAC2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C14H16BrN3O3/c1-2-3-10(13(19)20)8-17-14(21)18-12-6-11(15)5-4-9(12)7-16/h4-6,10H,2-3,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyWNGSFUGAHVVQPO-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.94
Rot. Bonds6

About 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid

2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 107799809) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID107799809
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C14H16BrN3O3/c1-2-3-10(13(19)20)8-17-14(21)18-12-6-11(15)5-4-9(12)7-16/h4-6,10H,2-3,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyWNGSFUGAHVVQPO-UHFFFAOYSA-N
XLogP2.94
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 65224625
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
CID 65224623
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217961
3-amino-N-(5-bromo-2-cyanophenyl)-2-methylpropanamide
CID 107798264
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid (CID 107799809) is 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)Nc1cc(Br)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is WNGSFUGAHVVQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-2-3-10(13(19)20)8-17-14(21)18-12-6-11(15)5-4-9(12)7-16/h4-6,10H,2-3,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid?
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 107799809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).