methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate

C15H25N3O4S — CID 134853410

IUPACmethyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate
SMILES[C-]#[N+]CCCC(=O)NCCCCCNC(=O)CSCC(=O)OC
InChIInChI=1S/C15H25N3O4S/c1-16-8-6-7-13(19)17-9-4-3-5-10-18-14(20)11-23-12-15(21)22-2/h3-12H2,2H3,(H,17,19)(H,18,20)
InChIKeyCTDAHVKCFSTXFC-UHFFFAOYSA-N
MW343.45 g/mol
LogP0.99
Rot. Bonds13

About methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate

methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate (PubChem CID 134853410) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate
PubChem CID134853410
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Namemethyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate
SMILES[C-]#[N+]CCCC(=O)NCCCCCNC(=O)CSCC(=O)OC
InChIInChI=1S/C15H25N3O4S/c1-16-8-6-7-13(19)17-9-4-3-5-10-18-14(20)11-23-12-15(21)22-2/h3-12H2,2H3,(H,17,19)(H,18,20)
InChIKeyCTDAHVKCFSTXFC-UHFFFAOYSA-N
XLogP0.99
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate
CID 90463859
Ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate
CID 142303455
3-[4-Oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid
CID 154933993
Methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate
CID 156682103
(Ethyldisulfanyl)ethane;methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate
CID 161938773
Methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate
CID 163791357
2-[2-[(4-Methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 43240961
2-[2-[(4-Methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43241051
Ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate
CID 43249311
Methyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate
CID 43249661
Methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate
CID 43423628
Methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate
CID 43431762

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate (CID 134853410) is methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate is [C-]#[N+]CCCC(=O)NCCCCCNC(=O)CSCC(=O)OC.
What is the InChIKey of methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate?
The InChIKey is CTDAHVKCFSTXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-16-8-6-7-13(19)17-9-4-3-5-10-18-14(20)11-23-12-15(21)22-2/h3-12H2,2H3,(H,17,19)(H,18,20).
What are the key properties of methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate?
methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate has a molecular weight of 343.45 g/mol, XLogP of 0.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 134853410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).