(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride

C13H18Cl3N3O2 — CID 119268231

IUPAC(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl.Cl
InChIInChI=1S/C13H17Cl2N3O2.ClH/c1-7(2)12(16)13(20)17-6-11(19)18-10-5-8(14)3-4-9(10)15;/h3-5,7,12H,6,16H2,1-2H3,(H,17,20)(H,18,19);1H/t12-;/m0./s1
InChIKeyCETOADRLNIJLJR-YDALLXLXSA-N
MW354.67 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride (PubChem CID 119268231) has the molecular formula C13H18Cl3N3O2 and a molecular weight of 354.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
PubChem CID119268231
Molecular FormulaC13H18Cl3N3O2
Molecular Weight354.67 g/mol
Exact Mass353.05
IUPAC Name(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl.Cl
InChIInChI=1S/C13H17Cl2N3O2.ClH/c1-7(2)12(16)13(20)17-6-11(19)18-10-5-8(14)3-4-9(10)15;/h3-5,7,12H,6,16H2,1-2H3,(H,17,20)(H,18,19);1H/t12-;/m0./s1
InChIKeyCETOADRLNIJLJR-YDALLXLXSA-N
XLogP2.45
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylpropanamide
CID 47097183
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-ethylbutanamide
CID 47097189
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119271120
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81424178
N-(2,5-dichlorophenyl)-2-(2-methylpropylamino)acetamide
CID 108993299
(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961519
2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylpentanamide;hydrochloride
CID 119683827
1-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119683786
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-(2,5-dichlorophenyl)acetamide
CID 9335626
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-(methylamino)butanamide;hydrochloride
CID 119683791
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride (CID 119268231) is (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The InChIKey is CETOADRLNIJLJR-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2.ClH/c1-7(2)12(16)13(20)17-6-11(19)18-10-5-8(14)3-4-9(10)15;/h3-5,7,12H,6,16H2,1-2H3,(H,17,20)(H,18,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride has a molecular weight of 354.67 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119268231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).