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

C12H22ClN3O4 — CID 108570337

IUPACtert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCNC(=O)CCCl
InChIInChI=1S/C12H22ClN3O4/c1-12(2,3)20-11(19)16-8-10(18)15-7-6-14-9(17)4-5-13/h4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyRTSMQHRYHUVPOJ-UHFFFAOYSA-N
MW307.78 g/mol
LogP0.37
Rot. Bonds7

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

tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate (PubChem CID 108570337) has the molecular formula C12H22ClN3O4 and a molecular weight of 307.78 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate
PubChem CID108570337
Molecular FormulaC12H22ClN3O4
Molecular Weight307.78 g/mol
Exact Mass307.13
IUPAC Nametert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCNC(=O)CCCl
InChIInChI=1S/C12H22ClN3O4/c1-12(2,3)20-11(19)16-8-10(18)15-7-6-14-9(17)4-5-13/h4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyRTSMQHRYHUVPOJ-UHFFFAOYSA-N
XLogP0.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate
CID 108570344
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537162
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329
5-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoic acid
CID 160877136
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
CID 47451849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate (CID 108570337) is tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCNC(=O)CCCl.
What is the InChIKey of tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate?
The InChIKey is RTSMQHRYHUVPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O4/c1-12(2,3)20-11(19)16-8-10(18)15-7-6-14-9(17)4-5-13/h4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate has a molecular weight of 307.78 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108570337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).