3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid

C15H19NO5 — CID 82320462

IUPAC3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid
SMILESCCCOC(=O)c1cccc(N(CCC(=O)O)C(C)=O)c1
InChIInChI=1S/C15H19NO5/c1-3-9-21-15(20)12-5-4-6-13(10-12)16(11(2)17)8-7-14(18)19/h4-6,10H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyIADQHINOIFJIGF-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.08
Rot. Bonds7

About 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid

3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid (PubChem CID 82320462) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid
PubChem CID82320462
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid
SMILESCCCOC(=O)c1cccc(N(CCC(=O)O)C(C)=O)c1
InChIInChI=1S/C15H19NO5/c1-3-9-21-15(20)12-5-4-6-13(10-12)16(11(2)17)8-7-14(18)19/h4-6,10H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyIADQHINOIFJIGF-UHFFFAOYSA-N
XLogP2.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid
CID 82318638
3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid
CID 82320263
3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid
CID 95530859
propyl 3-acetylbenzoate
CID 153251461
methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate
CID 113061991
propyl 3-(dipropylcarbamoyl)benzoate
CID 90989239
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
CID 82321079
methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131429
methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131426
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid?
The IUPAC name of 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid (CID 82320462) is 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid.
What is the SMILES notation for 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid?
The canonical SMILES for 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid is CCCOC(=O)c1cccc(N(CCC(=O)O)C(C)=O)c1.
What is the InChIKey of 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid?
The InChIKey is IADQHINOIFJIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-9-21-15(20)12-5-4-6-13(10-12)16(11(2)17)8-7-14(18)19/h4-6,10H,3,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid?
3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid is sourced from PubChem (CID 82320462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).