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

C17H28N2O5S — CID 164888875

IUPACS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate
SMILESCCCC#CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C17H28N2O5S/c1-4-5-6-7-14(22)25-11-10-18-13(21)8-9-19-16(24)15(23)17(2,3)12-20/h15,20,23H,4-5,8-12H2,1-3H3,(H,18,21)(H,19,24)/t15-/m0/s1
InChIKeyRKEVZSKMPWBSJP-HNNXBMFYSA-N
MW372.49 g/mol
LogP0.05
Rot. Bonds10

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

S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate (PubChem CID 164888875) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate.

Molecular Properties

Compound NameS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate
PubChem CID164888875
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC NameS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate
SMILESCCCC#CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C17H28N2O5S/c1-4-5-6-7-14(22)25-11-10-18-13(21)8-9-19-16(24)15(23)17(2,3)12-20/h15,20,23H,4-5,8-12H2,1-3H3,(H,18,21)(H,19,24)/t15-/m0/s1
InChIKeyRKEVZSKMPWBSJP-HNNXBMFYSA-N
XLogP0.05
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.05
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'}, {'alert_name': 'triple_bond', '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
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
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] 4-methyl-3-oxohexanethioate
CID 162512941
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-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
S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate
CID 101110014
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694
(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

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate?
The IUPAC name of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate (CID 164888875) is S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate.
What is the SMILES notation for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate?
The canonical SMILES for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate is CCCC#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] hex-2-ynethioate?
The InChIKey is RKEVZSKMPWBSJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-4-5-6-7-14(22)25-11-10-18-13(21)8-9-19-16(24)15(23)17(2,3)12-20/h15,20,23H,4-5,8-12H2,1-3H3,(H,18,21)(H,19,24)/t15-/m0/s1.
What are the key properties of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate?
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate has a molecular weight of 372.49 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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] hex-2-ynethioate is sourced from PubChem (CID 164888875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).