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

C19H34N4O8 — CID 19043136

IUPAC3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid
SMILESCOC(C(=O)O)C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H34N4O8/c1-19(2,3)31-18(29)23-16(22-17(27)28)21-12-10-8-6-5-7-9-11-20-14(24)13(30-4)15(25)26/h13H,5-12H2,1-4H3,(H,20,24)(H,25,26)(H,27,28)(H2,21,22,23,29)
InChIKeySFASFYZYPLDVLV-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.69
Rot. Bonds12

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

3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid (PubChem CID 19043136) has the molecular formula C19H34N4O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid
PubChem CID19043136
Molecular FormulaC19H34N4O8
Molecular Weight446.50 g/mol
Exact Mass446.24
IUPAC Name3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid
SMILESCOC(C(=O)O)C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H34N4O8/c1-19(2,3)31-18(29)23-16(22-17(27)28)21-12-10-8-6-5-7-9-11-20-14(24)13(30-4)15(25)26/h13H,5-12H2,1-4H3,(H,20,24)(H,25,26)(H,27,28)(H2,21,22,23,29)
InChIKeySFASFYZYPLDVLV-UHFFFAOYSA-N
XLogP1.69
TPSA175.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.69
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-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid 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

3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid
CID 10528514
3-[4-[[3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000058
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
[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043088
3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid
CID 19043163
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
tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 88423713
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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid?
The IUPAC name of 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid (CID 19043136) is 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid?
The canonical SMILES for 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid is COC(C(=O)O)C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid?
The InChIKey is SFASFYZYPLDVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O8/c1-19(2,3)31-18(29)23-16(22-17(27)28)21-12-10-8-6-5-7-9-11-20-14(24)13(30-4)15(25)26/h13H,5-12H2,1-4H3,(H,20,24)(H,25,26)(H,27,28)(H2,21,22,23,29).
What are the key properties of 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid?
3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid has a molecular weight of 446.50 g/mol, XLogP of 1.69, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 19043136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).