(2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide

C15H31N3O5S — CID 176870113

IUPAC(2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide
SMILESCCCOCCNC(=O)COCCOCCNC(=O)[C@@H](N)SCC
InChIInChI=1S/C15H31N3O5S/c1-3-7-21-8-5-17-13(19)12-23-11-10-22-9-6-18-15(20)14(16)24-4-2/h14H,3-12,16H2,1-2H3,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyKVVPLVMEABROGL-AWEZNQCLSA-N
MW365.50 g/mol
LogP-0.28
Rot. Bonds16

About (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide

(2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide (PubChem CID 176870113) has the molecular formula C15H31N3O5S and a molecular weight of 365.50 g/mol. Its IUPAC name is (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide
PubChem CID176870113
Molecular FormulaC15H31N3O5S
Molecular Weight365.50 g/mol
Exact Mass365.20
IUPAC Name(2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide
SMILESCCCOCCNC(=O)COCCOCCNC(=O)[C@@H](N)SCC
InChIInChI=1S/C15H31N3O5S/c1-3-7-21-8-5-17-13(19)12-23-11-10-22-9-6-18-15(20)14(16)24-4-2/h14H,3-12,16H2,1-2H3,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyKVVPLVMEABROGL-AWEZNQCLSA-N
XLogP-0.28
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide (CID 176870113) is (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide is CCCOCCNC(=O)COCCOCCNC(=O)[C@@H](N)SCC.
What is the InChIKey of (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is KVVPLVMEABROGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H31N3O5S/c1-3-7-21-8-5-17-13(19)12-23-11-10-22-9-6-18-15(20)14(16)24-4-2/h14H,3-12,16H2,1-2H3,(H,17,19)(H,18,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide?
(2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 365.50 g/mol, XLogP of -0.28, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-ethylsulfanyl-N-[2-[2-[2-oxo-2-(2-propoxyethylamino)ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 176870113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).