methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate

C15H19NO2 — CID 143591446

IUPACmethyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate
SMILESCCCC#Cc1ccc(CC(N)C(=O)OC)cc1
InChIInChI=1S/C15H19NO2/c1-3-4-5-6-12-7-9-13(10-8-12)11-14(16)15(17)18-2/h7-10,14H,3-4,11,16H2,1-2H3
InChIKeySNACFLFRELVMIC-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate

methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate (PubChem CID 143591446) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate
PubChem CID143591446
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate
SMILESCCCC#Cc1ccc(CC(N)C(=O)OC)cc1
InChIInChI=1S/C15H19NO2/c1-3-4-5-6-12-7-9-13(10-8-12)11-14(16)15(17)18-2/h7-10,14H,3-4,11,16H2,1-2H3
InChIKeySNACFLFRELVMIC-UHFFFAOYSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate (CID 143591446) is methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate is CCCC#Cc1ccc(CC(N)C(=O)OC)cc1.
What is the InChIKey of methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate?
The InChIKey is SNACFLFRELVMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-4-5-6-12-7-9-13(10-8-12)11-14(16)15(17)18-2/h7-10,14H,3-4,11,16H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate?
methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate has a molecular weight of 245.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-pent-1-ynylphenyl)propanoate is sourced from PubChem (CID 143591446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).