2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid

C14H20N2O3S — CID 84746684

IUPAC2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(NCCCNC(C)=O)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-10(17)15-8-3-9-16-13(14(18)19)11-4-6-12(20-2)7-5-11/h4-7,13,16H,3,8-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyLPEKSVDYLLIQCE-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.65
Rot. Bonds8

About 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid

2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 84746684) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID84746684
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(NCCCNC(C)=O)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-10(17)15-8-3-9-16-13(14(18)19)11-4-6-12(20-2)7-5-11/h4-7,13,16H,3,8-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyLPEKSVDYLLIQCE-UHFFFAOYSA-N
XLogP1.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.65
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-(3-acetamidopropylamino)-2-(4-methylphenyl)acetic acid
CID 84751109
2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 84746667
2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid
CID 84747170
2-(2-acetamidoethylamino)-2-(4-chlorophenyl)acetic acid
CID 82344881
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355305
2-(butylamino)-2-(4-ethylphenyl)acetic acid
CID 84747252
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
CID 54599011
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 60991973
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
N-[3-[[cyano-(4-fluorophenyl)methyl]amino]propyl]acetamide
CID 84817840

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid (CID 84746684) is 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(NCCCNC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is LPEKSVDYLLIQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10(17)15-8-3-9-16-13(14(18)19)11-4-6-12(20-2)7-5-11/h4-7,13,16H,3,8-9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid?
2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 296.39 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 84746684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).