(2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C13H26N2O4S — CID 25172003

IUPAC(2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C13H26N2O4S/c1-4-20-8-7-14-10(17)5-6-15-12(19)11(18)13(2,3)9-16/h11,16,18H,4-9H2,1-3H3,(H,14,17)(H,15,19)/t11-/m0/s1
InChIKeyIQKLBZIMSKNETC-NSHDSACASA-N
MW306.43 g/mol
LogP-0.26
Rot. Bonds10

About (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

(2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 25172003) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID25172003
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name(2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C13H26N2O4S/c1-4-20-8-7-14-10(17)5-6-15-12(19)11(18)13(2,3)9-16/h11,16,18H,4-9H2,1-3H3,(H,14,17)(H,15,19)/t11-/m0/s1
InChIKeyIQKLBZIMSKNETC-NSHDSACASA-N
XLogP-0.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
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 (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 25172003) is (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is IQKLBZIMSKNETC-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-4-20-8-7-14-10(17)5-6-15-12(19)11(18)13(2,3)9-16/h11,16,18H,4-9H2,1-3H3,(H,14,17)(H,15,19)/t11-/m0/s1.
What are the key properties of (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
(2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 306.43 g/mol, XLogP of -0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(2-ethylsulfanylethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 25172003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).