3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid

C21H31N3O5 — CID 176564767

IUPAC3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid
SMILESC=CCCC(C)(CO)N/C(=N/Cc1cccc(C(=O)O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O5/c1-6-7-11-21(5,14-25)24-18(23-19(28)29-20(2,3)4)22-13-15-9-8-10-16(12-15)17(26)27/h6,8-10,12,25H,1,7,11,13-14H2,2-5H3,(H,26,27)(H2,22,23,24,28)
InChIKeyDSPLJDGKTAZPMQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.07
Rot. Bonds8

About 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid

3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid (PubChem CID 176564767) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid
PubChem CID176564767
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid
SMILESC=CCCC(C)(CO)N/C(=N/Cc1cccc(C(=O)O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O5/c1-6-7-11-21(5,14-25)24-18(23-19(28)29-20(2,3)4)22-13-15-9-8-10-16(12-15)17(26)27/h6,8-10,12,25H,1,7,11,13-14H2,2-5H3,(H,26,27)(H2,22,23,24,28)
InChIKeyDSPLJDGKTAZPMQ-UHFFFAOYSA-N
XLogP3.07
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid with MolForge

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Related Compounds

[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90767390
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
CID 134524220
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884862
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid
CID 139983282
3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid
CID 70665521
tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate
CID 143717985
tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
CID 57169156
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476

Frequently Asked Questions

What is the IUPAC name of 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid (CID 176564767) is 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid is C=CCCC(C)(CO)N/C(=N/Cc1cccc(C(=O)O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid?
The InChIKey is DSPLJDGKTAZPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-6-7-11-21(5,14-25)24-18(23-19(28)29-20(2,3)4)22-13-15-9-8-10-16(12-15)17(26)27/h6,8-10,12,25H,1,7,11,13-14H2,2-5H3,(H,26,27)(H2,22,23,24,28).
What are the key properties of 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid?
3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid has a molecular weight of 405.50 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid is sourced from PubChem (CID 176564767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).