2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid

C18H28N2O4S — CID 171041981

IUPAC2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCc1cccc(C)c1N(C(=O)CSCC(N)C(=O)O)C(C)COC
InChIInChI=1S/C18H28N2O4S/c1-5-14-8-6-7-12(2)17(14)20(13(3)9-24-4)16(21)11-25-10-15(19)18(22)23/h6-8,13,15H,5,9-11,19H2,1-4H3,(H,22,23)
InChIKeyBCQUDRDUZNNSJM-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.07
Rot. Bonds10

About 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 171041981) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID171041981
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCc1cccc(C)c1N(C(=O)CSCC(N)C(=O)O)C(C)COC
InChIInChI=1S/C18H28N2O4S/c1-5-14-8-6-7-12(2)17(14)20(13(3)9-24-4)16(21)11-25-10-15(19)18(22)23/h6-8,13,15H,5,9-11,19H2,1-4H3,(H,22,23)
InChIKeyBCQUDRDUZNNSJM-UHFFFAOYSA-N
XLogP2.07
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid (CID 171041981) is 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid is CCc1cccc(C)c1N(C(=O)CSCC(N)C(=O)O)C(C)COC.
What is the InChIKey of 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is BCQUDRDUZNNSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-14-8-6-7-12(2)17(14)20(13(3)9-24-4)16(21)11-25-10-15(19)18(22)23/h6-8,13,15H,5,9-11,19H2,1-4H3,(H,22,23).
What are the key properties of 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 368.50 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 171041981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).