(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid

C18H19NO3 — CID 87405104

IUPAC(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(Cc2ccc(C=O)cc2)cc1)C(=O)O
InChIInChI=1S/C18H19NO3/c1-19-17(18(21)22)11-15-4-2-13(3-5-15)10-14-6-8-16(12-20)9-7-14/h2-9,12,17,19H,10-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyUJXKRBXZFYTWTJ-KRWDZBQOSA-N
MW297.35 g/mol
LogP2.31
Rot. Bonds7

About (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid

(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid (PubChem CID 87405104) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
PubChem CID87405104
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(Cc2ccc(C=O)cc2)cc1)C(=O)O
InChIInChI=1S/C18H19NO3/c1-19-17(18(21)22)11-15-4-2-13(3-5-15)10-14-6-8-16(12-20)9-7-14/h2-9,12,17,19H,10-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyUJXKRBXZFYTWTJ-KRWDZBQOSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642
(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
CID 146563114

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid (CID 87405104) is (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc(Cc2ccc(C=O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid?
The InChIKey is UJXKRBXZFYTWTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19-17(18(21)22)11-15-4-2-13(3-5-15)10-14-6-8-16(12-20)9-7-14/h2-9,12,17,19H,10-11H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid?
(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 87405104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).