S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate

C18H26N2O5S — CID 87127654

IUPACS-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1
InChIInChI=1S/C18H26N2O5S/c1-18(2,12-21)15(23)16(24)20-9-8-14(22)19-10-11-26-17(25)13-6-4-3-5-7-13/h3-7,15,21,23H,8-12H2,1-2H3,(H,19,22)(H,20,24)
InChIKeyUJKWVVLRVCSFBB-UHFFFAOYSA-N
MW382.48 g/mol
LogP0.56
Rot. Bonds10

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

S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate (PubChem CID 87127654) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate
PubChem CID87127654
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameS-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1
InChIInChI=1S/C18H26N2O5S/c1-18(2,12-21)15(23)16(24)20-9-8-14(22)19-10-11-26-17(25)13-6-4-3-5-7-13/h3-7,15,21,23H,8-12H2,1-2H3,(H,19,22)(H,20,24)
InChIKeyUJKWVVLRVCSFBB-UHFFFAOYSA-N
XLogP0.56
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
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
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
CID 146597968
N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118958949
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate
CID 162512941
(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
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
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate?
The IUPAC name of S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate (CID 87127654) is S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate is CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1.
What is the InChIKey of S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate?
The InChIKey is UJKWVVLRVCSFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-18(2,12-21)15(23)16(24)20-9-8-14(22)19-10-11-26-17(25)13-6-4-3-5-7-13/h3-7,15,21,23H,8-12H2,1-2H3,(H,19,22)(H,20,24).
What are the key properties of S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate?
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate has a molecular weight of 382.48 g/mol, XLogP of 0.56, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate is sourced from PubChem (CID 87127654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).