methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate

C13H16Cl2N2O3 — CID 18380258

IUPACmethyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-7(12(18)17-8(2)13(19)20-3)16-9-4-5-10(14)11(15)6-9/h4-8,16H,1-3H3,(H,17,18)
InChIKeyDDLGGUBDWWLBPB-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate

methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate (PubChem CID 18380258) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
PubChem CID18380258
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Namemethyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-7(12(18)17-8(2)13(19)20-3)16-9-4-5-10(14)11(15)6-9/h4-8,16H,1-3H3,(H,17,18)
InChIKeyDDLGGUBDWWLBPB-UHFFFAOYSA-N
XLogP2.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-dichloroanilino)propanehydrazide
CID 946902
(2R)-2-(3,4-dichloroanilino)propanoate
CID 7855671
(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 70160149
methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate
CID 67579943
2-(3,4-dichloroanilino)-N-(methylcarbamoyl)propanamide
CID 43084686
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
2-(3,4-dichloroanilino)-N-(1-hydroxyhexan-2-yl)propanamide
CID 18380247
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
2-(3,4-dichloroanilino)-N,N-diethylpropanamide
CID 23317113
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
(2R)-2-(3,4-dichloroanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 7072993
(2S)-2-(3,4-dichloroanilino)-N-(5-oxooxolan-3-yl)propanamide
CID 10193267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate?
The IUPAC name of methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate (CID 18380258) is methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate.
What is the SMILES notation for methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate?
The canonical SMILES for methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate is COC(=O)C(C)NC(=O)C(C)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate?
The InChIKey is DDLGGUBDWWLBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(12(18)17-8(2)13(19)20-3)16-9-4-5-10(14)11(15)6-9/h4-8,16H,1-3H3,(H,17,18).
What are the key properties of methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate?
methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate has a molecular weight of 319.19 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate is sourced from PubChem (CID 18380258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).