2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid

C13H16Cl2N2O3S — CID 60920432

IUPAC2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3S/c14-8-1-2-9(15)11(7-8)17-12(18)4-6-21-5-3-10(16)13(19)20/h1-2,7,10H,3-6,16H2,(H,17,18)(H,19,20)
InChIKeyAAKXUUXSDKLLAI-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.86
Rot. Bonds8

About 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid

2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid (PubChem CID 60920432) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
PubChem CID60920432
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3S/c14-8-1-2-9(15)11(7-8)17-12(18)4-6-21-5-3-10(16)13(19)20/h1-2,7,10H,3-6,16H2,(H,17,18)(H,19,20)
InChIKeyAAKXUUXSDKLLAI-UHFFFAOYSA-N
XLogP2.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 66224538
2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354260
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
N-(2,5-dichlorophenyl)-3-hydroxypropanamide
CID 43558723
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
CID 54933483
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352
2-cyclopropyl-2-[[3-(2,5-dichloroanilino)-3-oxopropyl]amino]acetic acid
CID 62695617
6-amino-N-(2,5-dichlorophenyl)hexanamide
CID 24694210
3-cyclohexylsulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 23804460
N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749068
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid (CID 60920432) is 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid is NC(CCSCCC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid?
The InChIKey is AAKXUUXSDKLLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c14-8-1-2-9(15)11(7-8)17-12(18)4-6-21-5-3-10(16)13(19)20/h1-2,7,10H,3-6,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid?
2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid has a molecular weight of 351.26 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid is sourced from PubChem (CID 60920432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).