(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid

C14H17NO3 — CID 56602163

IUPAC(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid
SMILESC#CCN(C)[C@@H](Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-4-9-15(2)13(14(16)17)10-11-5-7-12(18-3)8-6-11/h1,5-8,13H,9-10H2,2-3H3,(H,16,17)/t13-/m0/s1
InChIKeyKEGJGGLCJCTSDZ-ZDUSSCGKSA-N
MW247.29 g/mol
LogP1.26
Rot. Bonds6

About (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid

(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid (PubChem CID 56602163) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid
PubChem CID56602163
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid
SMILESC#CCN(C)[C@@H](Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-4-9-15(2)13(14(16)17)10-11-5-7-12(18-3)8-6-11/h1,5-8,13H,9-10H2,2-3H3,(H,16,17)/t13-/m0/s1
InChIKeyKEGJGGLCJCTSDZ-ZDUSSCGKSA-N
XLogP1.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 56601958
3-methoxy-2-[(4-methoxyphenyl)methyl-methylamino]propanoic acid
CID 103224591
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913768
ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate
CID 24987636
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
2-[4-(4-methoxyphenyl)butan-2-yl-methylamino]propanoic acid
CID 65059878
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid
CID 65068401
N,N-bis[(4-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 170552008
4-methoxy-N,N-bis(prop-2-ynyl)benzamide
CID 117063834

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid (CID 56602163) is (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid is C#CCN(C)[C@@H](Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid?
The InChIKey is KEGJGGLCJCTSDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-9-15(2)13(14(16)17)10-11-5-7-12(18-3)8-6-11/h1,5-8,13H,9-10H2,2-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid?
(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid is sourced from PubChem (CID 56602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).