(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate

C14H21NO3 — CID 61303711

IUPAC(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
SMILESCOc1ccc(COC(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C14H21NO3/c1-10(2)8-13(15)14(16)18-9-11-4-6-12(17-3)7-5-11/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1
InChIKeyHFDQZAAMBFQEKV-ZDUSSCGKSA-N
MW251.33 g/mol
LogP2.11
Rot. Bonds6

About (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate

(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 61303711) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
PubChem CID61303711
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
SMILESCOc1ccc(COC(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C14H21NO3/c1-10(2)8-13(15)14(16)18-9-11-4-6-12(17-3)7-5-11/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1
InChIKeyHFDQZAAMBFQEKV-ZDUSSCGKSA-N
XLogP2.11
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-fluorophenyl)methyl 2-amino-4-methylpentanoate
CID 112510164
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81370961
(4-methoxyphenyl)methyl silylformate
CID 123289214

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate (CID 61303711) is (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate is COc1ccc(COC(=O)[C@@H](N)CC(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is HFDQZAAMBFQEKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)8-13(15)14(16)18-9-11-4-6-12(17-3)7-5-11/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate?
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 251.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 61303711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).