(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H16BrClN2O3 — CID 61194468

IUPAC(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-4-7(14)6-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyWWHLORLNQGOQKG-SNVBAGLBSA-N
MW363.64 g/mol
LogP3.72
Rot. Bonds3

About (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61194468) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61194468
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-4-7(14)6-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyWWHLORLNQGOQKG-SNVBAGLBSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43805447
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107628619
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473299
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
CID 104829282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61194468) is (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)Nc1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is WWHLORLNQGOQKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-4-7(14)6-8(9)15/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1.
What are the key properties of (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 363.64 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61194468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).