methyl 2-amino-3-(3-pentoxyphenyl)propanoate

C15H23NO3 — CID 170883873

IUPACmethyl 2-amino-3-(3-pentoxyphenyl)propanoate
SMILESCCCCCOc1cccc(CC(N)C(=O)OC)c1
InChIInChI=1S/C15H23NO3/c1-3-4-5-9-19-13-8-6-7-12(10-13)11-14(16)15(17)18-2/h6-8,10,14H,3-5,9,11,16H2,1-2H3
InChIKeyVDNIECJWVJMEIV-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.30
Rot. Bonds8

About methyl 2-amino-3-(3-pentoxyphenyl)propanoate

methyl 2-amino-3-(3-pentoxyphenyl)propanoate (PubChem CID 170883873) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 2-amino-3-(3-pentoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-pentoxyphenyl)propanoate
PubChem CID170883873
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 2-amino-3-(3-pentoxyphenyl)propanoate
SMILESCCCCCOc1cccc(CC(N)C(=O)OC)c1
InChIInChI=1S/C15H23NO3/c1-3-4-5-9-19-13-8-6-7-12(10-13)11-14(16)15(17)18-2/h6-8,10,14H,3-5,9,11,16H2,1-2H3
InChIKeyVDNIECJWVJMEIV-UHFFFAOYSA-N
XLogP2.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503
methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate
CID 174533776
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
2-(3-octoxyphenyl)acetic acid
CID 11975056
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689
methyl 2-amino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]propanoate;hydrochloride
CID 68667398
[2-(3-butoxyphenyl)-1-phenylethyl] carbamate
CID 69173726
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-pentoxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(3-pentoxyphenyl)propanoate (CID 170883873) is methyl 2-amino-3-(3-pentoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3-pentoxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3-pentoxyphenyl)propanoate is CCCCCOc1cccc(CC(N)C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-3-(3-pentoxyphenyl)propanoate?
The InChIKey is VDNIECJWVJMEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-4-5-9-19-13-8-6-7-12(10-13)11-14(16)15(17)18-2/h6-8,10,14H,3-5,9,11,16H2,1-2H3.
What are the key properties of methyl 2-amino-3-(3-pentoxyphenyl)propanoate?
methyl 2-amino-3-(3-pentoxyphenyl)propanoate has a molecular weight of 265.35 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-pentoxyphenyl)propanoate is sourced from PubChem (CID 170883873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).