2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C18H37N5O5 — CID 142525910

IUPAC2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)CN
InChIInChI=1S/C15H29N3O4.C3H8N2O/c1-8-9-10-16-11(17-12(19)21-14(2,3)4)18-13(20)22-15(5,6)7;1-5-3(6)2-4/h8-10H2,1-7H3,(H2,16,17,18,19,20);2,4H2,1H3,(H,5,6)
InChIKeyDXGXRECIPJZUDL-UHFFFAOYSA-N
MW403.52 g/mol
LogP1.88
Rot. Bonds4

About 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 142525910) has the molecular formula C18H37N5O5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Name2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID142525910
Molecular FormulaC18H37N5O5
Molecular Weight403.52 g/mol
Exact Mass403.28
IUPAC Name2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)CN
InChIInChI=1S/C15H29N3O4.C3H8N2O/c1-8-9-10-16-11(17-12(19)21-14(2,3)4)18-13(20)22-15(5,6)7;1-5-3(6)2-4/h8-10H2,1-7H3,(H2,16,17,18,19,20);2,4H2,1H3,(H,5,6)
InChIKeyDXGXRECIPJZUDL-UHFFFAOYSA-N
XLogP1.88
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

13-Amino-3-[[(1,1-dimethylethoxy)carbonyl]-amino]-12-oxo-2,4,11-triazatridec-2-enoic acid, 1,1-dimethylethyl ester
CID 10764345
C,C'-Bis(1,1-dimethylethyl) N,N'-[(5-Aminopentyl)carbonimidoyl]bis[carbamate]
CID 11013360
tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
CID 15311267
tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 19000060
tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58789940
tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58789948
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(propylamino)butan-2-yl]carbamate
CID 89965222
tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
CID 135331384
tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137473008
[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 141566403
[N'-[6-[[2-(carboxyamino)acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 141566407
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
CID 143224699

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 142525910) is 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)CN.
What is the InChIKey of 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is DXGXRECIPJZUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4.C3H8N2O/c1-8-9-10-16-11(17-12(19)21-14(2,3)4)18-13(20)22-15(5,6)7;1-5-3(6)2-4/h8-10H2,1-7H3,(H2,16,17,18,19,20);2,4H2,1H3,(H,5,6).
What are the key properties of 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methylacetamide;tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 142525910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).