methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

C18H21NO4 — CID 140972892

IUPACmethyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
SMILESCCN[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-3-19-17(18(21)22-2)12-13-4-8-15(9-5-13)23-16-10-6-14(20)7-11-16/h4-11,17,19-20H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyBROWMYWTAZCIQK-KRWDZBQOSA-N
MW315.37 g/mol
LogP2.88
Rot. Bonds7

About methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate (PubChem CID 140972892) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
PubChem CID140972892
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
SMILESCCN[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-3-19-17(18(21)22-2)12-13-4-8-15(9-5-13)23-16-10-6-14(20)7-11-16/h4-11,17,19-20H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyBROWMYWTAZCIQK-KRWDZBQOSA-N
XLogP2.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
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methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate
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dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
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methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
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methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
2-(ethylamino)-1-(4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71154738
methyl 2-(ethylamino)-3-(4-propylphenoxy)propanoate
CID 55084996
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate (CID 140972892) is methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate is CCN[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The InChIKey is BROWMYWTAZCIQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-19-17(18(21)22-2)12-13-4-8-15(9-5-13)23-16-10-6-14(20)7-11-16/h4-11,17,19-20H,3,12H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate has a molecular weight of 315.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate is sourced from PubChem (CID 140972892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).