(2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide

C15H30N2O4S — CID 160980745

IUPAC(2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide
SMILESCC(C)CCOCCOCC(=O)N[C@H](CSC(C)C)C(N)=O
InChIInChI=1S/C15H30N2O4S/c1-11(2)5-6-20-7-8-21-9-14(18)17-13(15(16)19)10-22-12(3)4/h11-13H,5-10H2,1-4H3,(H2,16,19)(H,17,18)/t13-/m1/s1
InChIKeyHTPREJORTICXIQ-CYBMUJFWSA-N
MW334.48 g/mol
LogP1.18
Rot. Bonds13

About (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide

(2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide (PubChem CID 160980745) has the molecular formula C15H30N2O4S and a molecular weight of 334.48 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide
PubChem CID160980745
Molecular FormulaC15H30N2O4S
Molecular Weight334.48 g/mol
Exact Mass334.19
IUPAC Name(2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide
SMILESCC(C)CCOCCOCC(=O)N[C@H](CSC(C)C)C(N)=O
InChIInChI=1S/C15H30N2O4S/c1-11(2)5-6-20-7-8-21-9-14(18)17-13(15(16)19)10-22-12(3)4/h11-13H,5-10H2,1-4H3,(H2,16,19)(H,17,18)/t13-/m1/s1
InChIKeyHTPREJORTICXIQ-CYBMUJFWSA-N
XLogP1.18
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide?
The IUPAC name of (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide (CID 160980745) is (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide?
The canonical SMILES for (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide is CC(C)CCOCCOCC(=O)N[C@H](CSC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide?
The InChIKey is HTPREJORTICXIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H30N2O4S/c1-11(2)5-6-20-7-8-21-9-14(18)17-13(15(16)19)10-22-12(3)4/h11-13H,5-10H2,1-4H3,(H2,16,19)(H,17,18)/t13-/m1/s1.
What are the key properties of (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide?
(2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide has a molecular weight of 334.48 g/mol, XLogP of 1.18, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(3-methylbutoxy)ethoxy]acetyl]amino]-3-propan-2-ylsulfanylpropanamide is sourced from PubChem (CID 160980745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).