2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid

C14H18N2O4S — CID 60832296

IUPAC2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CCSCC(N)=O)cc1
InChIInChI=1S/C14H18N2O4S/c1-10-2-4-11(5-3-10)16(8-14(19)20)13(18)6-7-21-9-12(15)17/h2-5H,6-9H2,1H3,(H2,15,17)(H,19,20)
InChIKeyWEZARFYHUPDERK-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.02
Rot. Bonds8

About 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid

2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid (PubChem CID 60832296) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid
PubChem CID60832296
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CCSCC(N)=O)cc1
InChIInChI=1S/C14H18N2O4S/c1-10-2-4-11(5-3-10)16(8-14(19)20)13(18)6-7-21-9-12(15)17/h2-5H,6-9H2,1H3,(H2,15,17)(H,19,20)
InChIKeyWEZARFYHUPDERK-UHFFFAOYSA-N
XLogP1.02
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid (CID 60832296) is 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)C(=O)CCSCC(N)=O)cc1.
What is the InChIKey of 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid?
The InChIKey is WEZARFYHUPDERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-2-4-11(5-3-10)16(8-14(19)20)13(18)6-7-21-9-12(15)17/h2-5H,6-9H2,1H3,(H2,15,17)(H,19,20).
What are the key properties of 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid?
2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 60832296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).