methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate

C14H16N2O4 — CID 82350205

IUPACmethyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
SMILESC#CCOc1cc(C(=O)OC)ccc1NC(=O)CCN
InChIInChI=1S/C14H16N2O4/c1-3-8-20-12-9-10(14(18)19-2)4-5-11(12)16-13(17)6-7-15/h1,4-5,9H,6-8,15H2,2H3,(H,16,17)
InChIKeyZZXDFXNVQORZBC-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.77
Rot. Bonds6

About methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate

methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate (PubChem CID 82350205) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
PubChem CID82350205
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
SMILESC#CCOc1cc(C(=O)OC)ccc1NC(=O)CCN
InChIInChI=1S/C14H16N2O4/c1-3-8-20-12-9-10(14(18)19-2)4-5-11(12)16-13(17)6-7-15/h1,4-5,9H,6-8,15H2,2H3,(H,16,17)
InChIKeyZZXDFXNVQORZBC-UHFFFAOYSA-N
XLogP0.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
CID 82350156
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate
CID 82350176
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate
CID 82350189
methyl 4-[(2-aminoacetyl)amino]-3-propoxybenzoate
CID 82350124
methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
CID 82350119
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate
CID 82534092
methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 120562030

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate?
The IUPAC name of methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate (CID 82350205) is methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate is C#CCOc1cc(C(=O)OC)ccc1NC(=O)CCN.
What is the InChIKey of methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate?
The InChIKey is ZZXDFXNVQORZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-8-20-12-9-10(14(18)19-2)4-5-11(12)16-13(17)6-7-15/h1,4-5,9H,6-8,15H2,2H3,(H,16,17).
What are the key properties of methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate?
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate has a molecular weight of 276.29 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate is sourced from PubChem (CID 82350205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).