2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid

C15H19NO3S — CID 60825973

IUPAC2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCc1cccc(CSCC(=O)N(CC(=O)O)C2CC2)c1
InChIInChI=1S/C15H19NO3S/c1-11-3-2-4-12(7-11)9-20-10-14(17)16(8-15(18)19)13-5-6-13/h2-4,7,13H,5-6,8-10H2,1H3,(H,18,19)
InChIKeyAQPZWNSWTTVTEF-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.30
Rot. Bonds7

About 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid

2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid (PubChem CID 60825973) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid
PubChem CID60825973
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCc1cccc(CSCC(=O)N(CC(=O)O)C2CC2)c1
InChIInChI=1S/C15H19NO3S/c1-11-3-2-4-12(7-11)9-20-10-14(17)16(8-15(18)19)13-5-6-13/h2-4,7,13H,5-6,8-10H2,1H3,(H,18,19)
InChIKeyAQPZWNSWTTVTEF-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60845413
N-cyclobutyl-N-(3-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 102866623
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 134013781
3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60989313
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid
CID 119195224
N-[(1-hydroxycyclopentyl)methyl]-N-methyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 115759947
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 39360084
N-(2,6-dichlorophenyl)-2-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetamide
CID 27807243
2-[cyclopropyl-[5-(3-methylphenoxy)pentanoyl]amino]acetic acid
CID 119194710
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid (CID 60825973) is 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid is Cc1cccc(CSCC(=O)N(CC(=O)O)C2CC2)c1.
What is the InChIKey of 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid?
The InChIKey is AQPZWNSWTTVTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-3-2-4-12(7-11)9-20-10-14(17)16(8-15(18)19)13-5-6-13/h2-4,7,13H,5-6,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid?
2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 60825973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).