(2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide

C18H20N2O3 — CID 118608048

IUPAC(2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@@H](N)COc2cccc(C=O)c2)cc1
InChIInChI=1S/C18H20N2O3/c1-13-5-7-14(8-6-13)10-20-18(22)17(19)12-23-16-4-2-3-15(9-16)11-21/h2-9,11,17H,10,12,19H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyFGLINHOAILFJJN-KRWDZBQOSA-N
MW312.37 g/mol
LogP1.83
Rot. Bonds7

About (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide

(2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 118608048) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
PubChem CID118608048
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@@H](N)COc2cccc(C=O)c2)cc1
InChIInChI=1S/C18H20N2O3/c1-13-5-7-14(8-6-13)10-20-18(22)17(19)12-23-16-4-2-3-15(9-16)11-21/h2-9,11,17H,10,12,19H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyFGLINHOAILFJJN-KRWDZBQOSA-N
XLogP1.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid
CID 161197650
4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
2-amino-2-(4-methylphenyl)-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 120667859
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737930
2-amino-3-methoxy-N-[[4-(phenoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120985987
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]pentanamide
CID 119304653
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956002
(2R)-N-[(4-methylphenyl)methyl]-2-phenoxypropanamide
CID 670065
2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]pentanamide
CID 119315367
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide
CID 68649669
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide;hydrochloride
CID 68649668
2-amino-3-methoxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]propanamide
CID 120985903

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide (CID 118608048) is (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)[C@@H](N)COc2cccc(C=O)c2)cc1.
What is the InChIKey of (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is FGLINHOAILFJJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-5-7-14(8-6-13)10-20-18(22)17(19)12-23-16-4-2-3-15(9-16)11-21/h2-9,11,17H,10,12,19H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide?
(2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 312.37 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 118608048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).