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

C14H28N2O4S — CID 153389541

IUPAC(2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide
SMILESCCCCOCCOCC(=O)N[C@H](CSC(C)C)C(N)=O
InChIInChI=1S/C14H28N2O4S/c1-4-5-6-19-7-8-20-9-13(17)16-12(14(15)18)10-21-11(2)3/h11-12H,4-10H2,1-3H3,(H2,15,18)(H,16,17)/t12-/m1/s1
InChIKeyNEXIPYBDNCXQSS-GFCCVEGCSA-N
MW320.46 g/mol
LogP0.93
Rot. Bonds13

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

(2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide (PubChem CID 153389541) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide
PubChem CID153389541
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Name(2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide
SMILESCCCCOCCOCC(=O)N[C@H](CSC(C)C)C(N)=O
InChIInChI=1S/C14H28N2O4S/c1-4-5-6-19-7-8-20-9-13(17)16-12(14(15)18)10-21-11(2)3/h11-12H,4-10H2,1-3H3,(H2,15,18)(H,16,17)/t12-/m1/s1
InChIKeyNEXIPYBDNCXQSS-GFCCVEGCSA-N
XLogP0.93
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.93
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-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide (CID 153389541) is (2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide is CCCCOCCOCC(=O)N[C@H](CSC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide?
The InChIKey is NEXIPYBDNCXQSS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-4-5-6-19-7-8-20-9-13(17)16-12(14(15)18)10-21-11(2)3/h11-12H,4-10H2,1-3H3,(H2,15,18)(H,16,17)/t12-/m1/s1.
What are the key properties of (2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide?
(2S)-2-[[2-(2-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide has a molecular weight of 320.46 g/mol, XLogP of 0.93, 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-butoxyethoxy)acetyl]amino]-3-propan-2-ylsulfanylpropanamide is sourced from PubChem (CID 153389541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).