(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid

C12H17NO3 — CID 93380969

IUPAC(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
SMILESCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-12(13,11(14)15)8-7-9-3-5-10(16-2)6-4-9/h3-6H,7-8,13H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyBWILITINEJQGMS-LBPRGKRZSA-N
MW223.27 g/mol
LogP1.43
Rot. Bonds5

About (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid

(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid (PubChem CID 93380969) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
PubChem CID93380969
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
SMILESCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-12(13,11(14)15)8-7-9-3-5-10(16-2)6-4-9/h3-6H,7-8,13H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyBWILITINEJQGMS-LBPRGKRZSA-N
XLogP1.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(4-bromophenyl)-2-methylbutanoic acid
CID 56687127
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
(2S)-2-amino-3-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
CID 165351752
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459
2-amino-2-(hydroxymethyl)-5-(4-methoxyphenyl)pentanoic acid
CID 58820292
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
2-(2-methoxyethylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61340673
2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
CID 131886062
2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61024807
2-[2-(4-methoxyphenyl)ethylamino]-2-methylpentanoic acid
CID 43619666
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid (CID 93380969) is (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid is COc1ccc(CC[C@](C)(N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid?
The InChIKey is BWILITINEJQGMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(13,11(14)15)8-7-9-3-5-10(16-2)6-4-9/h3-6H,7-8,13H2,1-2H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid?
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 93380969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).