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

C14H28N2O4S — CID 25169724

IUPAC(2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCCSCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C14H28N2O4S/c1-4-21-9-8-15-11(18)6-5-7-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1
InChIKeyPFNSVPQVCXAVJC-LBPRGKRZSA-N
MW320.46 g/mol
LogP0.13
Rot. Bonds11

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

(2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 25169724) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID25169724
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Name(2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCCSCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C14H28N2O4S/c1-4-21-9-8-15-11(18)6-5-7-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1
InChIKeyPFNSVPQVCXAVJC-LBPRGKRZSA-N
XLogP0.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.13
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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Related Compounds

Pantethine
CID 452306
Pantetheine
CID 439322
Pantethein
CID 479
S-ethylpantetheine
CID 25172003
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-(3-methylsulfanylpropylamino)-3-oxopropyl]butanamide
CID 25172005
N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 4677
S-acetyl-4'-phosphopantetheine
CID 25203813
S-butyryl-4'-phosphopantetheine
CID 119058164
S-acetylphosphopantotheine
CID 3295460
S-Acetylphosphopantetheine
CID 440096
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide
CID 25169726
(2R)-N-[2-(2-ethylsulfanylethylamino)-2-oxoethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25171165

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 25169724) is (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CCSCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is PFNSVPQVCXAVJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-4-21-9-8-15-11(18)6-5-7-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1.
What are the key properties of (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
(2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 320.46 g/mol, XLogP of 0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 25169724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).