3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid

C13H14Cl2N2O4S — CID 110189772

IUPAC3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid
SMILESNC(=O)CCSCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl2N2O4S/c14-7-1-2-8(9(15)5-7)12(19)17-10(13(20)21)6-22-4-3-11(16)18/h1-2,5,10H,3-4,6H2,(H2,16,18)(H,17,19)(H,20,21)
InChIKeyAHGPYXUBMQPLJA-UHFFFAOYSA-N
MW365.24 g/mol
LogP1.78
Rot. Bonds8

About 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid

3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid (PubChem CID 110189772) has the molecular formula C13H14Cl2N2O4S and a molecular weight of 365.24 g/mol. Its IUPAC name is 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid
PubChem CID110189772
Molecular FormulaC13H14Cl2N2O4S
Molecular Weight365.24 g/mol
Exact Mass364.01
IUPAC Name3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid
SMILESNC(=O)CCSCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl2N2O4S/c14-7-1-2-8(9(15)5-7)12(19)17-10(13(20)21)6-22-4-3-11(16)18/h1-2,5,10H,3-4,6H2,(H2,16,18)(H,17,19)(H,20,21)
InChIKeyAHGPYXUBMQPLJA-UHFFFAOYSA-N
XLogP1.78
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 51.78
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

2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
CID 110189851
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid
CID 54245496
methyl 6-amino-2-[(2,4-dichlorobenzoyl)amino]-6-oxohexanoate
CID 54120863
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
2-[(2,4-dichlorobenzoyl)amino]propanedioic acid
CID 68576201
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
(2S)-5-amino-2-[(5-chloro-2-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 29054204
(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid
CID 106500238

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid (CID 110189772) is 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid is NC(=O)CCSCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is AHGPYXUBMQPLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4S/c14-7-1-2-8(9(15)5-7)12(19)17-10(13(20)21)6-22-4-3-11(16)18/h1-2,5,10H,3-4,6H2,(H2,16,18)(H,17,19)(H,20,21).
What are the key properties of 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid?
3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 365.24 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 110189772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).