2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid

C14H18N2O2 — CID 122415278

IUPAC2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid
SMILESCc1ccc(C[C@@H](CC#N)N(C)CC(=O)O)cc1
InChIInChI=1S/C14H18N2O2/c1-11-3-5-12(6-4-11)9-13(7-8-15)16(2)10-14(17)18/h3-6,13H,7,9-10H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyBUVDZGYYPGFJBU-CYBMUJFWSA-N
MW246.31 g/mol
LogP1.84
Rot. Bonds6

About 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid

2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid (PubChem CID 122415278) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid
PubChem CID122415278
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid
SMILESCc1ccc(C[C@@H](CC#N)N(C)CC(=O)O)cc1
InChIInChI=1S/C14H18N2O2/c1-11-3-5-12(6-4-11)9-13(7-8-15)16(2)10-14(17)18/h3-6,13H,7,9-10H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyBUVDZGYYPGFJBU-CYBMUJFWSA-N
XLogP1.84
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-4-(4-methylphenyl)butanenitrile
CID 82074874
5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid
CID 58052647
2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 82476146
tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 140765310
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471
2-cyano-3-(4-methylphenyl)propanamide
CID 121217853
3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid
CID 122017579
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-[[1-(4-fluorophenyl)-3-methylbutan-2-yl]-methylamino]acetic acid
CID 119139235
N-methyl-2-[methyl-[(2R)-1-(4-methylphenyl)propan-2-yl]amino]acetamide
CID 95633042
6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid
CID 114190057
(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid (CID 122415278) is 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid is Cc1ccc(C[C@@H](CC#N)N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid?
The InChIKey is BUVDZGYYPGFJBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-3-5-12(6-4-11)9-13(7-8-15)16(2)10-14(17)18/h3-6,13H,7,9-10H2,1-2H3,(H,17,18)/t13-/m1/s1.
What are the key properties of 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid?
2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid has a molecular weight of 246.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 122415278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).