(2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid

C11H12N2O3 — CID 66512345

IUPAC(2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc([C@H](N)C(=O)O)cc1CC#N
InChIInChI=1S/C11H12N2O3/c1-16-9-3-2-8(10(13)11(14)15)6-7(9)4-5-12/h2-3,6,10H,4,13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyNSNDPWSAHMXVRM-JTQLQIEISA-N
MW220.23 g/mol
LogP0.85
Rot. Bonds4

About (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid

(2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid (PubChem CID 66512345) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid
PubChem CID66512345
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc([C@H](N)C(=O)O)cc1CC#N
InChIInChI=1S/C11H12N2O3/c1-16-9-3-2-8(10(13)11(14)15)6-7(9)4-5-12/h2-3,6,10H,4,13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyNSNDPWSAHMXVRM-JTQLQIEISA-N
XLogP0.85
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
(2S)-2-amino-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]acetic acid
CID 66512825
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
2-amino-2-[3-(cyanomethyl)phenyl]acetic acid
CID 55272287
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
2-amino-2-[2-(cyanomethyl)phenyl]acetic acid
CID 55272286
2-amino-2-(3-ethyl-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 116851315
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
2-[2-methoxy-5-(3-propan-2-ylphenyl)phenyl]acetonitrile
CID 175670294
2-amino-2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]acetic acid
CID 4258728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid (CID 66512345) is (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid is COc1ccc([C@H](N)C(=O)O)cc1CC#N.
What is the InChIKey of (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid?
The InChIKey is NSNDPWSAHMXVRM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O3/c1-16-9-3-2-8(10(13)11(14)15)6-7(9)4-5-12/h2-3,6,10H,4,13H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid?
(2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid has a molecular weight of 220.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-(cyanomethyl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66512345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).