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

C14H24N2O6S — CID 177478478

IUPACS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
SMILESCC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C14H24N2O6S/c1-9(18)13(22)23-7-6-15-10(19)4-5-16-12(21)11(20)14(2,3)8-17/h11,17,20H,4-8H2,1-3H3,(H,15,19)(H,16,21)/t11-/m0/s1
InChIKeyCAHSVVXJKPBASO-NSHDSACASA-N
MW348.42 g/mol
LogP-1.16
Rot. Bonds10

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

S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate (PubChem CID 177478478) has the molecular formula C14H24N2O6S and a molecular weight of 348.42 g/mol. Its IUPAC name is S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate.

Molecular Properties

Compound NameS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
PubChem CID177478478
Molecular FormulaC14H24N2O6S
Molecular Weight348.42 g/mol
Exact Mass348.14
IUPAC NameS-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
SMILESCC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C14H24N2O6S/c1-9(18)13(22)23-7-6-15-10(19)4-5-16-12(21)11(20)14(2,3)8-17/h11,17,20H,4-8H2,1-3H3,(H,15,19)(H,16,21)/t11-/m0/s1
InChIKeyCAHSVVXJKPBASO-NSHDSACASA-N
XLogP-1.16
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate with MolForge

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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] propanethioate
CID 146597968
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
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
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694
2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
CID 74821044
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]butanamide
CID 25172212
(2R)-N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 90682464

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate?
The IUPAC name of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate (CID 177478478) is S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate.
What is the SMILES notation for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate?
The canonical SMILES for S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate is CC(=O)C(=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] 2-oxopropanethioate?
The InChIKey is CAHSVVXJKPBASO-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O6S/c1-9(18)13(22)23-7-6-15-10(19)4-5-16-12(21)11(20)14(2,3)8-17/h11,17,20H,4-8H2,1-3H3,(H,15,19)(H,16,21)/t11-/m0/s1.
What are the key properties of S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate?
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate has a molecular weight of 348.42 g/mol, XLogP of -1.16, 10 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] 2-oxopropanethioate is sourced from PubChem (CID 177478478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).