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

C14H26N2O4S — CID 170116377

IUPACS-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
SMILESCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
InChIInChI=1S/C14H26N2O4S/c1-5-11(18)21-9-8-15-10(17)6-7-16-13(20)12(19)14(2,3)4/h12,19H,5-9H2,1-4H3,(H,15,17)(H,16,20)/t12-/m0/s1
InChIKeyDIQZMDJEMBDPPN-LBPRGKRZSA-N
MW318.44 g/mol
LogP0.69
Rot. Bonds8

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

S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate (PubChem CID 170116377) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate.

Molecular Properties

Compound NameS-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
PubChem CID170116377
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC NameS-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
SMILESCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
InChIInChI=1S/C14H26N2O4S/c1-5-11(18)21-9-8-15-10(17)6-7-16-13(20)12(19)14(2,3)4/h12,19H,5-9H2,1-4H3,(H,15,17)(H,16,20)/t12-/m0/s1
InChIKeyDIQZMDJEMBDPPN-LBPRGKRZSA-N
XLogP0.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?
The IUPAC name of S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate (CID 170116377) is S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate.
What is the SMILES notation for S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?
The canonical SMILES for S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate is CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C.
What is the InChIKey of S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?
The InChIKey is DIQZMDJEMBDPPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-5-11(18)21-9-8-15-10(17)6-7-16-13(20)12(19)14(2,3)4/h12,19H,5-9H2,1-4H3,(H,15,17)(H,16,20)/t12-/m0/s1.
What are the key properties of S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate has a molecular weight of 318.44 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate is sourced from PubChem (CID 170116377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).