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

C13H14BrN3O3 — CID 107799853

IUPAC(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14BrN3O3/c1-2-3-10(12(18)19)16-13(20)17-11-6-9(14)5-4-8(11)7-15/h4-6,10H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyQBJFJJVVPDZQDC-SNVBAGLBSA-N
MW340.18 g/mol
LogP2.70
Rot. Bonds5

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

(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid (PubChem CID 107799853) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
PubChem CID107799853
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14BrN3O3/c1-2-3-10(12(18)19)16-13(20)17-11-6-9(14)5-4-8(11)7-15/h4-6,10H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyQBJFJJVVPDZQDC-SNVBAGLBSA-N
XLogP2.70
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829654
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
3-amino-N-(5-bromo-2-cyanophenyl)-2-methylpropanamide
CID 107798264
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid (CID 107799853) is (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid is CCC[C@@H](NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid?
The InChIKey is QBJFJJVVPDZQDC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-2-3-10(12(18)19)16-13(20)17-11-6-9(14)5-4-8(11)7-15/h4-6,10H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid?
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid has a molecular weight of 340.18 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107799853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).