2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid

C15H20N2O3S — CID 60834359

IUPAC2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NCCSc1ccccc1)C1CC1
InChIInChI=1S/C15H20N2O3S/c18-14(10-17(11-15(19)20)12-6-7-12)16-8-9-21-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,16,18)(H,19,20)
InChIKeyOSFBRNMRODARMM-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.44
Rot. Bonds9

About 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid

2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid (PubChem CID 60834359) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid
PubChem CID60834359
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NCCSc1ccccc1)C1CC1
InChIInChI=1S/C15H20N2O3S/c18-14(10-17(11-15(19)20)12-6-7-12)16-8-9-21-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,16,18)(H,19,20)
InChIKeyOSFBRNMRODARMM-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]acetic acid
CID 60833703
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
2-[(2-amino-1-cyclopropylethyl)-methylamino]-N-(2-phenylsulfanylethyl)acetamide
CID 116652424
2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
CID 60833392
2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974542
2-[cyclopentyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]acetic acid
CID 60833985
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
CID 86265193
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
2-(2-hydroxyphenyl)sulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 62000718
2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978477
N-cyclopropyl-N-ethyl-2-(2-phenylsulfanylethylamino)acetamide
CID 61487956
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-(2-phenylsulfanylethyl)acetamide
CID 9483076

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid (CID 60834359) is 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid is O=C(O)CN(CC(=O)NCCSc1ccccc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid?
The InChIKey is OSFBRNMRODARMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(10-17(11-15(19)20)12-6-7-12)16-8-9-21-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,16,18)(H,19,20).
What are the key properties of 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid?
2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 60834359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).