3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid

C18H32N4O7 — CID 19043150

IUPAC3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCCCNC(=O)CC(=O)O)NC(=O)O
InChIInChI=1S/C18H32N4O7/c1-18(2,3)29-17(28)22-15(21-16(26)27)20-11-9-7-5-4-6-8-10-19-13(23)12-14(24)25/h4-12H2,1-3H3,(H,19,23)(H,24,25)(H,26,27)(H2,20,21,22,28)
InChIKeyCQBHGFWIZVRFMP-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.07
Rot. Bonds11

About 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid

3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid (PubChem CID 19043150) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid
PubChem CID19043150
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCCCNC(=O)CC(=O)O)NC(=O)O
InChIInChI=1S/C18H32N4O7/c1-18(2,3)29-17(28)22-15(21-16(26)27)20-11-9-7-5-4-6-8-10-19-13(23)12-14(24)25/h4-12H2,1-3H3,(H,19,23)(H,24,25)(H,26,27)(H2,20,21,22,28)
InChIKeyCQBHGFWIZVRFMP-UHFFFAOYSA-N
XLogP2.07
TPSA166.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid with MolForge

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Related Compounds

3-[4-[[3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-fluoro-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000119
[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043117
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoate
CID 10553079
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid
CID 10718882
1-(1,1-Dimethylethyl) 14-ethyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-12-oxo-2,4,11-triazatetradec-2-enedioate
CID 10695782
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10789451
3-[4-[[3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000071
[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043070
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043082
3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-3-oxopropanoic acid
CID 19043090
[N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 22873319
tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 54298840

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid (CID 19043150) is 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid is CC(C)(C)OC(=O)N/C(=N/CCCCCCCCNC(=O)CC(=O)O)NC(=O)O.
What is the InChIKey of 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid?
The InChIKey is CQBHGFWIZVRFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-18(2,3)29-17(28)22-15(21-16(26)27)20-11-9-7-5-4-6-8-10-19-13(23)12-14(24)25/h4-12H2,1-3H3,(H,19,23)(H,24,25)(H,26,27)(H2,20,21,22,28).
What are the key properties of 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid?
3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid has a molecular weight of 416.48 g/mol, XLogP of 2.07, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid is sourced from PubChem (CID 19043150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).