3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid

C16H19NO4 — CID 82320263

IUPAC3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C16H19NO4/c1-3-9-17(10-8-15(18)19)14-7-5-6-13(12-14)16(20)21-11-4-2/h1,5-7,12H,4,8-11H2,2H3,(H,18,19)
InChIKeyYKSAKVHVVVDCFR-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.17
Rot. Bonds8

About 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid

3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid (PubChem CID 82320263) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid
PubChem CID82320263
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C16H19NO4/c1-3-9-17(10-8-15(18)19)14-7-5-6-13(12-14)16(20)21-11-4-2/h1,5-7,12H,4,8-11H2,2H3,(H,18,19)
InChIKeyYKSAKVHVVVDCFR-UHFFFAOYSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid
CID 82320462
3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid
CID 82318638
3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid
CID 95530859
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
propyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096552
propyl 3-(dipropylcarbamoyl)benzoate
CID 90989239
propyl 3-acetylbenzoate
CID 153251461
propyl 3-cyanobenzoate
CID 43389575
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid
CID 117013532
3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776

Frequently Asked Questions

What is the IUPAC name of 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid?
The IUPAC name of 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid (CID 82320263) is 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid.
What is the SMILES notation for 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid?
The canonical SMILES for 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid is C#CCN(CCC(=O)O)c1cccc(C(=O)OCCC)c1.
What is the InChIKey of 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid?
The InChIKey is YKSAKVHVVVDCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-9-17(10-8-15(18)19)14-7-5-6-13(12-14)16(20)21-11-4-2/h1,5-7,12H,4,8-11H2,2H3,(H,18,19).
What are the key properties of 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid?
3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid is sourced from PubChem (CID 82320263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).