3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid

C15H20N2O4 — CID 115339928

IUPAC3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
SMILESNCC1CCC(C(=O)Nc2cccc(CCC(=O)O)c2)O1
InChIInChI=1S/C15H20N2O4/c16-9-12-5-6-13(21-12)15(20)17-11-3-1-2-10(8-11)4-7-14(18)19/h1-3,8,12-13H,4-7,9,16H2,(H,17,20)(H,18,19)
InChIKeyKEQFBCFGQSBXLQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.15
Rot. Bonds6

About 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid

3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid (PubChem CID 115339928) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
PubChem CID115339928
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
SMILESNCC1CCC(C(=O)Nc2cccc(CCC(=O)O)c2)O1
InChIInChI=1S/C15H20N2O4/c16-9-12-5-6-13(21-12)15(20)17-11-3-1-2-10(8-11)4-7-14(18)19/h1-3,8,12-13H,4-7,9,16H2,(H,17,20)(H,18,19)
InChIKeyKEQFBCFGQSBXLQ-UHFFFAOYSA-N
XLogP1.15
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
CID 120794006
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
CID 120793718
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide
CID 120790226
(2S,5R)-5-(aminomethyl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788263
(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride
CID 120791103
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxolane-2-carboxamide
CID 120787434

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid (CID 115339928) is 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid is NCC1CCC(C(=O)Nc2cccc(CCC(=O)O)c2)O1.
What is the InChIKey of 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is KEQFBCFGQSBXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-9-12-5-6-13(21-12)15(20)17-11-3-1-2-10(8-11)4-7-14(18)19/h1-3,8,12-13H,4-7,9,16H2,(H,17,20)(H,18,19).
What are the key properties of 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid?
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115339928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).