3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid

C16H23NO4 — CID 82318638

IUPAC3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid
SMILESCCCOC(=O)c1cccc(N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C16H23NO4/c1-4-10-21-16(20)13-6-5-7-14(11-13)17(12(2)3)9-8-15(18)19/h5-7,11-12H,4,8-10H2,1-3H3,(H,18,19)
InChIKeyFLLKGWCSCFMKHC-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.94
Rot. Bonds8

About 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid

3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid (PubChem CID 82318638) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid
PubChem CID82318638
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid
SMILESCCCOC(=O)c1cccc(N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C16H23NO4/c1-4-10-21-16(20)13-6-5-7-14(11-13)17(12(2)3)9-8-15(18)19/h5-7,11-12H,4,8-10H2,1-3H3,(H,18,19)
InChIKeyFLLKGWCSCFMKHC-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid
CID 95530859
3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid
CID 82320462
3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid
CID 82320263
propyl 3-(dipropylcarbamoyl)benzoate
CID 90989239
propyl 3-acetylbenzoate
CID 153251461
3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 174324671
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
propyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096552
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088

Frequently Asked Questions

What is the IUPAC name of 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid?
The IUPAC name of 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid (CID 82318638) is 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid.
What is the SMILES notation for 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid?
The canonical SMILES for 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid is CCCOC(=O)c1cccc(N(CCC(=O)O)C(C)C)c1.
What is the InChIKey of 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid?
The InChIKey is FLLKGWCSCFMKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-10-21-16(20)13-6-5-7-14(11-13)17(12(2)3)9-8-15(18)19/h5-7,11-12H,4,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid?
3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid is sourced from PubChem (CID 82318638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).