methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate

C19H25N3O5 — CID 168938743

IUPACmethyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN)cc1C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-11-5-6-13-12-14(22-16(23)9-10-20)7-8-15(13)17(24)26-4/h7-8,12H,9-11,20H2,1-4H3,(H,21,25)(H,22,23)
InChIKeyUTJJMUFJAMVXAG-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.64
Rot. Bonds5

About methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate

methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (PubChem CID 168938743) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
PubChem CID168938743
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Namemethyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN)cc1C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-11-5-6-13-12-14(22-16(23)9-10-20)7-8-15(13)17(24)26-4/h7-8,12H,9-11,20H2,1-4H3,(H,21,25)(H,22,23)
InChIKeyUTJJMUFJAMVXAG-UHFFFAOYSA-N
XLogP1.64
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938662
methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 129028983
2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 172548832
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708
tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate
CID 102133924
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 172548923

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The IUPAC name of methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (CID 168938743) is methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is COC(=O)c1ccc(NC(=O)CCN)cc1C#CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The InChIKey is UTJJMUFJAMVXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-11-5-6-13-12-14(22-16(23)9-10-20)7-8-15(13)17(24)26-4/h7-8,12H,9-11,20H2,1-4H3,(H,21,25)(H,22,23).
What are the key properties of methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate has a molecular weight of 375.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is sourced from PubChem (CID 168938743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).