methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid

C24H29NO6 — CID 6438331

IUPACmethyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid
SMILESCC(=O)/C=C/C(=O)O.COC(=O)c1ccc(C[C@H](C)NC[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO3.C5H6O3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2;1-4(6)2-3-5(7)8/h3-11,14,18,20-21H,12-13H2,1-2H3;2-3H,1H3,(H,7,8)/b;3-2+/t14-,18+;/m0./s1
InChIKeyOIZISCUUSLPUEN-LMORPYAASA-N
MW427.50 g/mol
LogP2.94
Rot. Bonds9

About methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid

methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid (PubChem CID 6438331) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid
PubChem CID6438331
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namemethyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid
SMILESCC(=O)/C=C/C(=O)O.COC(=O)c1ccc(C[C@H](C)NC[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO3.C5H6O3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2;1-4(6)2-3-5(7)8/h3-11,14,18,20-21H,12-13H2,1-2H3;2-3H,1H3,(H,7,8)/b;3-2+/t14-,18+;/m0./s1
InChIKeyOIZISCUUSLPUEN-LMORPYAASA-N
XLogP2.94
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid with MolForge

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Related Compounds

Benfluorex
CID 2318
Hexylcaine
CID 10770
Hexylcaine Hydrochloride
CID 102426
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-isobutylbiphenyl-4-carboxylic acid
CID 10002049
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24950562
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
Benfluorex, (S)-
CID 6604374
4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)phenyl)but-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11339240
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 24895265
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
[2-Hydroxy-3-(propan-2-ylamino)propyl] 4-(hydroxymethyl)benzoate
CID 20240649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid?
The IUPAC name of methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid (CID 6438331) is methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid.
What is the SMILES notation for methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid?
The canonical SMILES for methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid is CC(=O)/C=C/C(=O)O.COC(=O)c1ccc(C[C@H](C)NC[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid?
The InChIKey is OIZISCUUSLPUEN-LMORPYAASA-N. The full InChI is InChI=1S/C19H23NO3.C5H6O3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2;1-4(6)2-3-5(7)8/h3-11,14,18,20-21H,12-13H2,1-2H3;2-3H,1H3,(H,7,8)/b;3-2+/t14-,18+;/m0./s1.
What are the key properties of methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid?
methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid has a molecular weight of 427.50 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate;(E)-4-oxopent-2-enoic acid is sourced from PubChem (CID 6438331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).