(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H15Cl2FN2O3 — CID 83077965

IUPAC(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl2FN2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(14)4-6(16)5-8(9)15/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m1/s1
InChIKeyHXZCHJLFXLPHJS-SNVBAGLBSA-N
MW337.18 g/mol
LogP3.75
Rot. Bonds3

About (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 83077965) has the molecular formula C13H15Cl2FN2O3 and a molecular weight of 337.18 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID83077965
Molecular FormulaC13H15Cl2FN2O3
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl2FN2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(14)4-6(16)5-8(9)15/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m1/s1
InChIKeyHXZCHJLFXLPHJS-SNVBAGLBSA-N
XLogP3.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
(2S)-2-[(2-chloro-6-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877889
1-(2,6-dichloro-4-fluorophenyl)-3-propan-2-ylurea
CID 116657360
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874
1-(2-chloro-4,6-difluorophenyl)-3-propan-2-ylurea
CID 115871702
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 83077965) is (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is HXZCHJLFXLPHJS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(14)4-6(16)5-8(9)15/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m1/s1.
What are the key properties of (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 337.18 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83077965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).