methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate

C18H27N3O5 — CID 146312405

IUPACmethyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
SMILESCOC(=O)c1cc(N)cc(C(=O)NCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)21-8-6-5-7-20-15(22)12-9-13(16(23)25-4)11-14(19)10-12/h9-11H,5-8,19H2,1-4H3,(H,20,22)(H,21,24)
InChIKeyTVCSKQUQOUBUOD-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.09
Rot. Bonds7

About methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate

methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate (PubChem CID 146312405) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
PubChem CID146312405
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Namemethyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
SMILESCOC(=O)c1cc(N)cc(C(=O)NCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)21-8-6-5-7-20-15(22)12-9-13(16(23)25-4)11-14(19)10-12/h9-11H,5-8,19H2,1-4H3,(H,20,22)(H,21,24)
InChIKeyTVCSKQUQOUBUOD-UHFFFAOYSA-N
XLogP2.09
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate
CID 146223428
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 101095133
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
3-amino-5-chloro-N-(5-methoxypentyl)benzamide
CID 114129389

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate?
The IUPAC name of methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate (CID 146312405) is methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate is COC(=O)c1cc(N)cc(C(=O)NCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate?
The InChIKey is TVCSKQUQOUBUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)21-8-6-5-7-20-15(22)12-9-13(16(23)25-4)11-14(19)10-12/h9-11H,5-8,19H2,1-4H3,(H,20,22)(H,21,24).
What are the key properties of methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate?
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate has a molecular weight of 365.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate is sourced from PubChem (CID 146312405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).