2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C21H42N2O6S — CID 139307987

IUPAC2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCC(C)COC(=O)NCCOCCOCCOCCNC(=O)CC(C)(C)SC
InChIInChI=1S/C21H42N2O6S/c1-6-7-18(2)17-29-20(25)23-9-11-27-13-15-28-14-12-26-10-8-22-19(24)16-21(3,4)30-5/h18H,6-17H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyMANISYYHGKDXBV-UHFFFAOYSA-N
MW450.64 g/mol
LogP2.85
Rot. Bonds19

About 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 139307987) has the molecular formula C21H42N2O6S and a molecular weight of 450.64 g/mol. Its IUPAC name is 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID139307987
Molecular FormulaC21H42N2O6S
Molecular Weight450.64 g/mol
Exact Mass450.28
IUPAC Name2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCC(C)COC(=O)NCCOCCOCCOCCNC(=O)CC(C)(C)SC
InChIInChI=1S/C21H42N2O6S/c1-6-7-18(2)17-29-20(25)23-9-11-27-13-15-28-14-12-26-10-8-22-19(24)16-21(3,4)30-5/h18H,6-17H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyMANISYYHGKDXBV-UHFFFAOYSA-N
XLogP2.85
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[2-[2-[2-[2-[(3-ethylsulfanyl-3-methylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 139307746
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,3-dimethylbutanamide
CID 139566565
3,3-dimethyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 167271345
2-methylpentyl 2-hydroxy-2-methylpropanoate
CID 89018775
2-methylbutyl N-propylcarbamate
CID 127538020
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpentanamide
CID 162756086
3,3-dimethyl-N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]butanamide
CID 135224068
tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 178135504
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
4,5-dimethyl-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 178008137
tert-butyl N-[2-[2-[2-(2-methylheptanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 59595782

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 139307987) is 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCCC(C)COC(=O)NCCOCCOCCOCCNC(=O)CC(C)(C)SC.
What is the InChIKey of 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is MANISYYHGKDXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O6S/c1-6-7-18(2)17-29-20(25)23-9-11-27-13-15-28-14-12-26-10-8-22-19(24)16-21(3,4)30-5/h18H,6-17H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 450.64 g/mol, XLogP of 2.85, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 139307987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).