tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate

C14H27N3O5 — CID 155562992

IUPACtert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate
SMILESCCOC(=O)NCCCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O5/c1-5-21-12(19)16-8-6-7-11(18)15-9-10-17-13(20)22-14(2,3)4/h5-10H2,1-4H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyUQNAGIWVXJZSNK-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.15
Rot. Bonds8

About tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate

tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate (PubChem CID 155562992) has the molecular formula C14H27N3O5 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate
PubChem CID155562992
Molecular FormulaC14H27N3O5
Molecular Weight317.39 g/mol
Exact Mass317.20
IUPAC Nametert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate
SMILESCCOC(=O)NCCCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O5/c1-5-21-12(19)16-8-6-7-11(18)15-9-10-17-13(20)22-14(2,3)4/h5-10H2,1-4H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyUQNAGIWVXJZSNK-UHFFFAOYSA-N
XLogP1.15
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate (CID 155562992) is tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate is CCOC(=O)NCCCC(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate?
The InChIKey is UQNAGIWVXJZSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O5/c1-5-21-12(19)16-8-6-7-11(18)15-9-10-17-13(20)22-14(2,3)4/h5-10H2,1-4H3,(H,15,18)(H,16,19)(H,17,20).
What are the key properties of tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate?
tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]carbamate is sourced from PubChem (CID 155562992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).