(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid

C11H13Cl2NO2 — CID 54414123

IUPAC(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2NO2/c1-6(2)9(11(15)16)14-10-7(12)4-3-5-8(10)13/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyVWECIPUUTBEHCX-VIFPVBQESA-N
MW262.14 g/mol
LogP3.51
Rot. Bonds4

About (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid

(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid (PubChem CID 54414123) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid
PubChem CID54414123
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2NO2/c1-6(2)9(11(15)16)14-10-7(12)4-3-5-8(10)13/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyVWECIPUUTBEHCX-VIFPVBQESA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
(2S)-2-(2,5-dichloroanilino)-3-methylbutanoic acid
CID 54336195
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
2-(2,6-dichloroanilino)-N-propan-2-ylpropanamide
CID 65499751
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
(2R)-2-[(2-bromo-6-chlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 120782373
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
2,6-dichloro-N-(1-phenylethyl)aniline
CID 65467797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid (CID 54414123) is (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid is CC(C)[C@H](Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid?
The InChIKey is VWECIPUUTBEHCX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-6(2)9(11(15)16)14-10-7(12)4-3-5-8(10)13/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid?
(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid has a molecular weight of 262.14 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid is sourced from PubChem (CID 54414123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).