methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate

C16H23NO4 — CID 90084134

IUPACmethyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
SMILESC=CCOCC(O)CNC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H23NO4/c1-3-9-21-12-14(18)11-17-15(16(19)20-2)10-13-7-5-4-6-8-13/h3-8,14-15,17-18H,1,9-12H2,2H3
InChIKeyFTCVMAVNVVYXSM-UHFFFAOYSA-N
MW293.36 g/mol
LogP0.92
Rot. Bonds10

About methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate

methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate (PubChem CID 90084134) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
PubChem CID90084134
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
SMILESC=CCOCC(O)CNC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H23NO4/c1-3-9-21-12-14(18)11-17-15(16(19)20-2)10-13-7-5-4-6-8-13/h3-8,14-15,17-18H,1,9-12H2,2H3
InChIKeyFTCVMAVNVVYXSM-UHFFFAOYSA-N
XLogP0.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol
CID 34178559
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
CID 4255047
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
methyl 2-formamido-3-phenylpropanoate
CID 595529
tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 11348180
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
benzyl N-methyl-N-(1-phenyl-3-prop-2-enoxypropan-2-yl)carbamate
CID 11371197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate (CID 90084134) is methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate is C=CCOCC(O)CNC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate?
The InChIKey is FTCVMAVNVVYXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-9-21-12-14(18)11-17-15(16(19)20-2)10-13-7-5-4-6-8-13/h3-8,14-15,17-18H,1,9-12H2,2H3.
What are the key properties of methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate?
methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate has a molecular weight of 293.36 g/mol, XLogP of 0.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 90084134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).