methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate

C14H17NO3 — CID 56601958

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(C)[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C14H17NO3/c1-4-9-15(2)13(14(17)18-3)10-11-5-7-12(16)8-6-11/h1,5-8,13,16H,9-10H2,2-3H3/t13-/m0/s1
InChIKeyXCIQNYPRAPUTDN-ZDUSSCGKSA-N
MW247.29 g/mol
LogP1.04
Rot. Bonds5

About methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate (PubChem CID 56601958) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
PubChem CID56601958
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(C)[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C14H17NO3/c1-4-9-15(2)13(14(17)18-3)10-11-5-7-12(16)8-6-11/h1,5-8,13,16H,9-10H2,2-3H3/t13-/m0/s1
InChIKeyXCIQNYPRAPUTDN-ZDUSSCGKSA-N
XLogP1.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid
CID 56602163
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 102185593
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 67061078
methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 141073623
(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanamide
CID 70366423
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
4-[2-(dimethylamino)-3-methoxybut-3-enyl]phenol
CID 22946570
4-[(2S)-2-(dimethylamino)-3-methoxybut-3-enyl]phenol
CID 59873664

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate (CID 56601958) is methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate is C#CCN(C)[C@@H](Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate?
The InChIKey is XCIQNYPRAPUTDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-9-15(2)13(14(17)18-3)10-11-5-7-12(16)8-6-11/h1,5-8,13,16H,9-10H2,2-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate has a molecular weight of 247.29 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate is sourced from PubChem (CID 56601958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).