(3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide

C13H28N2O3S — CID 170007756

IUPAC(3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide
SMILESCC(C)NCCOCCOCCNC(=O)C[C@H](C)S
InChIInChI=1S/C13H28N2O3S/c1-11(2)14-4-6-17-8-9-18-7-5-15-13(16)10-12(3)19/h11-12,14,19H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyCHDWBEULZYICGK-LBPRGKRZSA-N
MW292.44 g/mol
LogP0.84
Rot. Bonds12

About (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide

(3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide (PubChem CID 170007756) has the molecular formula C13H28N2O3S and a molecular weight of 292.44 g/mol. Its IUPAC name is (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide
PubChem CID170007756
Molecular FormulaC13H28N2O3S
Molecular Weight292.44 g/mol
Exact Mass292.18
IUPAC Name(3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide
SMILESCC(C)NCCOCCOCCNC(=O)C[C@H](C)S
InChIInChI=1S/C13H28N2O3S/c1-11(2)14-4-6-17-8-9-18-7-5-15-13(16)10-12(3)19/h11-12,14,19H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyCHDWBEULZYICGK-LBPRGKRZSA-N
XLogP0.84
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide
CID 167310634
4-methyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 171803932
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326
N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390666
3,3-dimethyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 167271345
3-methyl-N-[2-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 166662987
ethane;N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390665
3,3-dimethyl-N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]butanamide
CID 135224068
5,5-dimethyl-4-oxo-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]hexanamide
CID 139469641
3-methyl-N-[2-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 129177570
1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propan-2-one
CID 138727906

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide?
The IUPAC name of (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide (CID 170007756) is (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide.
What is the SMILES notation for (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide?
The canonical SMILES for (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide is CC(C)NCCOCCOCCNC(=O)C[C@H](C)S.
What is the InChIKey of (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide?
The InChIKey is CHDWBEULZYICGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H28N2O3S/c1-11(2)14-4-6-17-8-9-18-7-5-15-13(16)10-12(3)19/h11-12,14,19H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide?
(3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide has a molecular weight of 292.44 g/mol, XLogP of 0.84, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide is sourced from PubChem (CID 170007756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).