2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid

C14H18N2O3S — CID 60833392

IUPAC2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
SMILESCSc1ccccc1NC(=O)CN(CC(=O)O)C1CC1
InChIInChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-13(17)8-16(9-14(18)19)10-6-7-10/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyHBCRDHUBEQQVSC-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.90
Rot. Bonds7

About 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid

2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid (PubChem CID 60833392) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
PubChem CID60833392
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
SMILESCSc1ccccc1NC(=O)CN(CC(=O)O)C1CC1
InChIInChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-13(17)8-16(9-14(18)19)10-6-7-10/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyHBCRDHUBEQQVSC-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 60833248
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 107642341
3-[cyclopropyl-(4-methylcyclohexyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 56525115
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988
2-[cyclopropyl-[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60833237
2-[cyclopropyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]acetic acid
CID 60833703
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
N-(2-acetylphenyl)-2-[cyclopropyl(2-methylpropyl)amino]acetamide
CID 43065753
ethyl 2-[cyclopropyl-[2-(2-methylanilino)-2-oxoethyl]amino]acetate
CID 47545412
2-[cyclopropyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834048
2-[cyclopropyl(pyridin-3-ylmethyl)amino]-N-(2-phenylsulfanylphenyl)acetamide
CID 112801638

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid (CID 60833392) is 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid is CSc1ccccc1NC(=O)CN(CC(=O)O)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid?
The InChIKey is HBCRDHUBEQQVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-13(17)8-16(9-14(18)19)10-6-7-10/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid?
2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid has a molecular weight of 294.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 60833392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).