3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid

C17H30N4O8 — CID 19043163

IUPAC3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid
SMILESCOC(C(=O)O)C(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O8/c1-17(2,3)29-16(27)21-14(20-15(25)26)19-10-8-6-5-7-9-18-12(22)11(28-4)13(23)24/h11H,5-10H2,1-4H3,(H,18,22)(H,23,24)(H,25,26)(H2,19,20,21,27)
InChIKeyKZSTZTHJBZFCCZ-UHFFFAOYSA-N
MW418.45 g/mol
LogP0.91
Rot. Bonds10

About 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid

3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid (PubChem CID 19043163) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid
PubChem CID19043163
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid
SMILESCOC(C(=O)O)C(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O8/c1-17(2,3)29-16(27)21-14(20-15(25)26)19-10-8-6-5-7-9-18-12(22)11(28-4)13(23)24/h11H,5-10H2,1-4H3,(H,18,22)(H,23,24)(H,25,26)(H2,19,20,21,27)
InChIKeyKZSTZTHJBZFCCZ-UHFFFAOYSA-N
XLogP0.91
TPSA175.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid with MolForge

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Related Compounds

3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid
CID 10528514
3-[4-[[3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000124
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043078
3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid
CID 19043136
1-(1,1-Dimethylethyl) 16-methyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-15-methoxy-14-oxo-2,4,13-triazahexadec-2-enedioate
CID 86750948
3-[8-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoic acid
CID 88386398
Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate
CID 88424245
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid
CID 10623839
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid
CID 10625328
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate
CID 10649945
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate
CID 10791175
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate
CID 10791580

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid?
The IUPAC name of 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid (CID 19043163) is 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid?
The canonical SMILES for 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid is COC(C(=O)O)C(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid?
The InChIKey is KZSTZTHJBZFCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8/c1-17(2,3)29-16(27)21-14(20-15(25)26)19-10-8-6-5-7-9-18-12(22)11(28-4)13(23)24/h11H,5-10H2,1-4H3,(H,18,22)(H,23,24)(H,25,26)(H2,19,20,21,27).
What are the key properties of 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid?
3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid has a molecular weight of 418.45 g/mol, XLogP of 0.91, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 19043163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).