S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate

C18H32N2O6S — CID 162512941

IUPACS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate
SMILESCCC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C18H32N2O6S/c1-5-12(2)13(22)10-15(24)27-9-8-19-14(23)6-7-20-17(26)16(25)18(3,4)11-21/h12,16,21,25H,5-11H2,1-4H3,(H,19,23)(H,20,26)/t12?,16-/m0/s1
InChIKeyBYKPVBAUDLVBDH-INSVYWFGSA-N
MW404.53 g/mol
LogP0.25
Rot. Bonds13

About S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate

S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate (PubChem CID 162512941) has the molecular formula C18H32N2O6S and a molecular weight of 404.53 g/mol. Its IUPAC name is S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate.

Molecular Properties

Compound NameS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate
PubChem CID162512941
Molecular FormulaC18H32N2O6S
Molecular Weight404.53 g/mol
Exact Mass404.20
IUPAC NameS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate
SMILESCCC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C18H32N2O6S/c1-5-12(2)13(22)10-15(24)27-9-8-19-14(23)6-7-20-17(26)16(25)18(3,4)11-21/h12,16,21,25H,5-11H2,1-4H3,(H,19,23)(H,20,26)/t12?,16-/m0/s1
InChIKeyBYKPVBAUDLVBDH-INSVYWFGSA-N
XLogP0.25
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
CID 146597968
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate
CID 164888875
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
(2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide
CID 164984950
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]butanamide
CID 25172212
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate
CID 10412451
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate
CID 87127654
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate?
The IUPAC name of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate (CID 162512941) is S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate.
What is the SMILES notation for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate?
The canonical SMILES for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate is CCC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate?
The InChIKey is BYKPVBAUDLVBDH-INSVYWFGSA-N. The full InChI is InChI=1S/C18H32N2O6S/c1-5-12(2)13(22)10-15(24)27-9-8-19-14(23)6-7-20-17(26)16(25)18(3,4)11-21/h12,16,21,25H,5-11H2,1-4H3,(H,19,23)(H,20,26)/t12?,16-/m0/s1.
What are the key properties of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate?
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate has a molecular weight of 404.53 g/mol, XLogP of 0.25, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate is sourced from PubChem (CID 162512941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).