methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate

C18H19NO3 — CID 87405102

IUPACmethyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H19NO3/c1-22-18(21)17(19)11-15-4-2-13(3-5-15)10-14-6-8-16(12-20)9-7-14/h2-9,12,17H,10-11,19H2,1H3/t17-/m0/s1
InChIKeySTKGZQXJUHPXPR-KRWDZBQOSA-N
MW297.35 g/mol
LogP2.13
Rot. Bonds6

About methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate

methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate (PubChem CID 87405102) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
PubChem CID87405102
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H19NO3/c1-22-18(21)17(19)11-15-4-2-13(3-5-15)10-14-6-8-16(12-20)9-7-14/h2-9,12,17H,10-11,19H2,1H3/t17-/m0/s1
InChIKeySTKGZQXJUHPXPR-KRWDZBQOSA-N
XLogP2.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
CID 170568291
benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 175247547
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
butyl (2S)-2-amino-3-(4-formylphenyl)propanoate
CID 89234890
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate
CID 123478698

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate (CID 87405102) is methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(Cc2ccc(C=O)cc2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate?
The InChIKey is STKGZQXJUHPXPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-22-18(21)17(19)11-15-4-2-13(3-5-15)10-14-6-8-16(12-20)9-7-14/h2-9,12,17H,10-11,19H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate has a molecular weight of 297.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 87405102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).