(2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid

C19H28N2O5S — CID 90475128

IUPAC(2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCOCN(C(=O)CSC[C@H](NC(C)=O)C(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C19H28N2O5S/c1-5-15-9-7-8-13(3)18(15)21(12-26-6-2)17(23)11-27-10-16(19(24)25)20-14(4)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyGHLGULDIYITSCS-INIZCTEOSA-N
MW396.51 g/mol
LogP2.21
Rot. Bonds11

About (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 90475128) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID90475128
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCOCN(C(=O)CSC[C@H](NC(C)=O)C(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C19H28N2O5S/c1-5-15-9-7-8-13(3)18(15)21(12-26-6-2)17(23)11-27-10-16(19(24)25)20-14(4)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyGHLGULDIYITSCS-INIZCTEOSA-N
XLogP2.21
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid (CID 90475128) is (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid is CCOCN(C(=O)CSC[C@H](NC(C)=O)C(=O)O)c1c(C)cccc1CC.
What is the InChIKey of (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is GHLGULDIYITSCS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-15-9-7-8-13(3)18(15)21(12-26-6-2)17(23)11-27-10-16(19(24)25)20-14(4)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 90475128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).