(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C14H16BrN3O3 — CID 107799852

IUPAC(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C14H16BrN3O3/c1-14(2,3)11(12(19)20)18-13(21)17-10-6-9(15)5-4-8(10)7-16/h4-6,11H,1-3H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1
InChIKeyQLOIJLAQRMSPJG-NSHDSACASA-N
MW354.20 g/mol
LogP2.94
Rot. Bonds3

About (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 107799852) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID107799852
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C14H16BrN3O3/c1-14(2,3)11(12(19)20)18-13(21)17-10-6-9(15)5-4-8(10)7-16/h4-6,11H,1-3H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1
InChIKeyQLOIJLAQRMSPJG-NSHDSACASA-N
XLogP2.94
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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]-3,3-dimethylbutanoic acid
CID 64918941
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829654
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
CID 114002534
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107799799
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 107799852) is (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is QLOIJLAQRMSPJG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-14(2,3)11(12(19)20)18-13(21)17-10-6-9(15)5-4-8(10)7-16/h4-6,11H,1-3H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1.
What are the key properties of (2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.94, 3 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107799852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).