tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate

C17H31N3O4 — CID 87193101

IUPACtert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate
SMILESC=CC(=O)N(CCCCCCN)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-5-14(21)20(13-9-7-6-8-11-18)15(22)10-12-19-16(23)24-17(2,3)4/h5H,1,6-13,18H2,2-4H3,(H,19,23)
InChIKeyRWEBHGFNKWENHL-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.96
Rot. Bonds10

About tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate (PubChem CID 87193101) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate
PubChem CID87193101
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nametert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate
SMILESC=CC(=O)N(CCCCCCN)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-5-14(21)20(13-9-7-6-8-11-18)15(22)10-12-19-16(23)24-17(2,3)4/h5H,1,6-13,18H2,2-4H3,(H,19,23)
InChIKeyRWEBHGFNKWENHL-UHFFFAOYSA-N
XLogP1.96
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]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-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate
CID 162029543
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
N-[6-[di(prop-2-enoyl)amino]hexyl]-N-prop-2-enoylprop-2-enamide
CID 89189682
tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate (CID 87193101) is tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate is C=CC(=O)N(CCCCCCN)C(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate?
The InChIKey is RWEBHGFNKWENHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-5-14(21)20(13-9-7-6-8-11-18)15(22)10-12-19-16(23)24-17(2,3)4/h5H,1,6-13,18H2,2-4H3,(H,19,23).
What are the key properties of tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 87193101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).