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

C14H26N2O5S — CID 146597968

IUPACS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
SMILESCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C14H26N2O5S/c1-4-11(19)22-8-7-15-10(18)5-6-16-13(21)12(20)14(2,3)9-17/h12,17,20H,4-9H2,1-3H3,(H,15,18)(H,16,21)/t12-/m0/s1
InChIKeyJDNYVZBVEBRRCT-LBPRGKRZSA-N
MW334.44 g/mol
LogP-0.34
Rot. Bonds10

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

S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate (PubChem CID 146597968) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate.

Molecular Properties

Compound NameS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
PubChem CID146597968
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC NameS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
SMILESCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C14H26N2O5S/c1-4-11(19)22-8-7-15-10(18)5-6-16-13(21)12(20)14(2,3)9-17/h12,17,20H,4-9H2,1-3H3,(H,15,18)(H,16,21)/t12-/m0/s1
InChIKeyJDNYVZBVEBRRCT-LBPRGKRZSA-N
XLogP-0.34
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-0.34
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

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] 4-methyl-3-oxohexanethioate
CID 162512941
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
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
(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
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] propanethioate?
The IUPAC name of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate (CID 146597968) is S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate.
What is the SMILES notation for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?
The canonical SMILES for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate is CCC(=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] propanethioate?
The InChIKey is JDNYVZBVEBRRCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-4-11(19)22-8-7-15-10(18)5-6-16-13(21)12(20)14(2,3)9-17/h12,17,20H,4-9H2,1-3H3,(H,15,18)(H,16,21)/t12-/m0/s1.
What are the key properties of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate has a molecular weight of 334.44 g/mol, XLogP of -0.34, 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] propanethioate is sourced from PubChem (CID 146597968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).