methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate

C18H32N4O7 — CID 10621832

IUPACmethyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N4O7/c1-17(2,3)28-15(25)21-14(22-16(26)29-18(4,5)6)20-10-8-12(23)19-11-9-13(24)27-7/h8-11H2,1-7H3,(H,19,23)(H2,20,21,22,25,26)
InChIKeyGXWZBODIOWHMQE-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.46
Rot. Bonds6

About methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate

methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate (PubChem CID 10621832) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate
PubChem CID10621832
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Namemethyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N4O7/c1-17(2,3)28-15(25)21-14(22-16(26)29-18(4,5)6)20-10-8-12(23)19-11-9-13(24)27-7/h8-11H2,1-7H3,(H,19,23)(H2,20,21,22,25,26)
InChIKeyGXWZBODIOWHMQE-UHFFFAOYSA-N
XLogP1.46
TPSA144.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate
CID 15311265
1-(1,1-Dimethylethyl) 14-ethyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-12-oxo-2,4,11-triazatetradec-2-enedioate
CID 10695782
tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
CID 15311267
tert-butyl N-[N'-[3-(methylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3-(diaminomethylideneamino)-N-methylpropanamide
CID 54278755
tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58789948
tert-butyl N-[N'-[3-(3-aminopropylamino)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 132043390
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate
CID 143224705
tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide
CID 159469168
tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10598690
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10818897
tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoyl]amino]butylamino]propyl]carbamate
CID 10842185
tert-butyl N-[N'-[3-(methylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 54278757

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate?
The IUPAC name of methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate (CID 10621832) is methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate?
The canonical SMILES for methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate is COC(=O)CCNC(=O)CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate?
The InChIKey is GXWZBODIOWHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-17(2,3)28-15(25)21-14(22-16(26)29-18(4,5)6)20-10-8-12(23)19-11-9-13(24)27-7/h8-11H2,1-7H3,(H,19,23)(H2,20,21,22,25,26).
What are the key properties of methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate?
methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate has a molecular weight of 416.48 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate is sourced from PubChem (CID 10621832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).