tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate

C13H25N3O5 — CID 108537162

IUPACtert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
SMILESCOCCC(=O)NCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O5/c1-13(2,3)21-12(19)16-9-11(18)15-7-6-14-10(17)5-8-20-4/h5-9H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeySMTGYMGFXXXKMS-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.22
Rot. Bonds8

About tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate (PubChem CID 108537162) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
PubChem CID108537162
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
SMILESCOCCC(=O)NCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O5/c1-13(2,3)21-12(19)16-9-11(18)15-7-6-14-10(17)5-8-20-4/h5-9H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeySMTGYMGFXXXKMS-UHFFFAOYSA-N
XLogP-0.22
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.22
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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Related Compounds

tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108570337
tert-butyl 2-(3-methoxypropanoylamino)acetate
CID 173312753
tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884421
N-[2-(3-methoxypropanoylamino)ethyl]-3,3-dimethylbutanamide
CID 108574166
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329
tert-butyl N-[2-(3-ethoxypropanoylamino)ethyl]carbamate
CID 155275245
5-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoic acid
CID 160877136
tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate
CID 108570344
3-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 134287797
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate (CID 108537162) is tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate is COCCC(=O)NCCNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate?
The InChIKey is SMTGYMGFXXXKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-13(2,3)21-12(19)16-9-11(18)15-7-6-14-10(17)5-8-20-4/h5-9H2,1-4H3,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of -0.22, 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-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108537162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).