3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride

C13H17Cl3N2O3 — CID 119912127

IUPAC3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)Nc1cccc(Cl)c1Cl)N(C)CCC(=O)O.Cl
InChIInChI=1S/C13H16Cl2N2O3.ClH/c1-8(17(2)7-6-11(18)19)13(20)16-10-5-3-4-9(14)12(10)15;/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19);1H
InChIKeyOGGMKYARHVTGCO-UHFFFAOYSA-N
MW355.65 g/mol
LogP3.15
Rot. Bonds6

About 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride

3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119912127) has the molecular formula C13H17Cl3N2O3 and a molecular weight of 355.65 g/mol. Its IUPAC name is 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
PubChem CID119912127
Molecular FormulaC13H17Cl3N2O3
Molecular Weight355.65 g/mol
Exact Mass354.03
IUPAC Name3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)Nc1cccc(Cl)c1Cl)N(C)CCC(=O)O.Cl
InChIInChI=1S/C13H16Cl2N2O3.ClH/c1-8(17(2)7-6-11(18)19)13(20)16-10-5-3-4-9(14)12(10)15;/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19);1H
InChIKeyOGGMKYARHVTGCO-UHFFFAOYSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
CID 119911993
N-(2,3-dichlorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 55364809
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,3-dichlorophenyl)propanamide
CID 40797726
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119912317
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
3-amino-N-(2,3-dichlorophenyl)-2-methylpropanamide
CID 62669970
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786254
3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid
CID 64897220
2-[acetyl(propan-2-yl)amino]-N-(2,3-dichlorophenyl)acetamide
CID 113158283
3-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911992
N-(2,3-dichlorophenyl)-2-phenoxypropanamide
CID 2897939

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride (CID 119912127) is 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride is CC(C(=O)Nc1cccc(Cl)c1Cl)N(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is OGGMKYARHVTGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3.ClH/c1-8(17(2)7-6-11(18)19)13(20)16-10-5-3-4-9(14)12(10)15;/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19);1H.
What are the key properties of 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 355.65 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).