(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H13Cl2FN2O3 — CID 83079335

IUPAC(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1c(Cl)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2FN2O3/c1-5(2)9(11(18)19)16-12(20)17-10-7(13)3-6(15)4-8(10)14/h3-5,9H,1-2H3,(H,18,19)(H2,16,17,20)/t9-/m1/s1
InChIKeyQZPUNBFGADTKEE-SECBINFHSA-N
MW323.15 g/mol
LogP3.36
Rot. Bonds4

About (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 83079335) has the molecular formula C12H13Cl2FN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID83079335
Molecular FormulaC12H13Cl2FN2O3
Molecular Weight323.15 g/mol
Exact Mass322.03
IUPAC Name(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1c(Cl)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2FN2O3/c1-5(2)9(11(18)19)16-12(20)17-10-7(13)3-6(15)4-8(10)14/h3-5,9H,1-2H3,(H,18,19)(H2,16,17,20)/t9-/m1/s1
InChIKeyQZPUNBFGADTKEE-SECBINFHSA-N
XLogP3.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dichloro-4-fluorophenyl)-3-propan-2-ylurea
CID 116657360
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83077965
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79049368
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
1-(2-chloro-4,6-difluorophenyl)-3-propan-2-ylurea
CID 115871702
(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 79009946
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 83079335) is (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Nc1c(Cl)cc(F)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is QZPUNBFGADTKEE-SECBINFHSA-N. The full InChI is InChI=1S/C12H13Cl2FN2O3/c1-5(2)9(11(18)19)16-12(20)17-10-7(13)3-6(15)4-8(10)14/h3-5,9H,1-2H3,(H,18,19)(H2,16,17,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 323.15 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 83079335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).