(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate

C13H19NO3 — CID 61277798

IUPAC(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1cccc(COC(=O)[C@@H](N)C(C)C)c1
InChIInChI=1S/C13H19NO3/c1-9(2)12(14)13(15)17-8-10-5-4-6-11(7-10)16-3/h4-7,9,12H,8,14H2,1-3H3/t12-/m0/s1
InChIKeyGMERLTJZGBTQPD-LBPRGKRZSA-N
MW237.30 g/mol
LogP1.72
Rot. Bonds5

About (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate

(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 61277798) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
PubChem CID61277798
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1cccc(COC(=O)[C@@H](N)C(C)C)c1
InChIInChI=1S/C13H19NO3/c1-9(2)12(14)13(15)17-8-10-5-4-6-11(7-10)16-3/h4-7,9,12H,8,14H2,1-3H3/t12-/m0/s1
InChIKeyGMERLTJZGBTQPD-LBPRGKRZSA-N
XLogP1.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxyphenyl)methyl 2-amino-3-methoxypropanoate
CID 81084881
(3-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 61280030
(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
CID 107825319
(3-methoxyphenyl)methyl 2-amino-2-phenylacetate
CID 61277984
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
CID 107018262
(2S)-2-amino-N-ethyl-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 66568463
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
(3-methoxyphenyl)methyl 3-amino-2-phenylpropanoate
CID 62879024
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate (CID 61277798) is (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate is COc1cccc(COC(=O)[C@@H](N)C(C)C)c1.
What is the InChIKey of (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is GMERLTJZGBTQPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)12(14)13(15)17-8-10-5-4-6-11(7-10)16-3/h4-7,9,12H,8,14H2,1-3H3/t12-/m0/s1.
What are the key properties of (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate?
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 237.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 61277798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).