(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate

C22H23NO2 — CID 10314783

IUPAC(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
SMILESCc1cc(C)cc(COC(=O)[C@@H](N)Cc2cccc3ccccc23)c1
InChIInChI=1S/C22H23NO2/c1-15-10-16(2)12-17(11-15)14-25-22(24)21(23)13-19-8-5-7-18-6-3-4-9-20(18)19/h3-12,21H,13-14,23H2,1-2H3/t21-/m0/s1
InChIKeySVVDBUWXHIJQEW-NRFANRHFSA-N
MW333.43 g/mol
LogP4.07
Rot. Bonds5

About (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate

(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate (PubChem CID 10314783) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
PubChem CID10314783
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
SMILESCc1cc(C)cc(COC(=O)[C@@H](N)Cc2cccc3ccccc23)c1
InChIInChI=1S/C22H23NO2/c1-15-10-16(2)12-17(11-15)14-25-22(24)21(23)13-19-8-5-7-18-6-3-4-9-20(18)19/h3-12,21H,13-14,23H2,1-2H3/t21-/m0/s1
InChIKeySVVDBUWXHIJQEW-NRFANRHFSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate
CID 10045010
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
naphthalen-1-ylmethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141427624
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
1-(3,5-dimethylphenyl)-2-naphthalen-1-ylethanamine
CID 63527361
(2S)-2-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylpentanamide
CID 140518585
(2R)-2-amino-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide
CID 70832631
benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate
CID 10409302
benzyl 2-amino-3-(2-bromophenyl)propanoate
CID 23133270
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
CID 57184101

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate?
The IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate (CID 10314783) is (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate is Cc1cc(C)cc(COC(=O)[C@@H](N)Cc2cccc3ccccc23)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate?
The InChIKey is SVVDBUWXHIJQEW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23NO2/c1-15-10-16(2)12-17(11-15)14-25-22(24)21(23)13-19-8-5-7-18-6-3-4-9-20(18)19/h3-12,21H,13-14,23H2,1-2H3/t21-/m0/s1.
What are the key properties of (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate?
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate has a molecular weight of 333.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 10314783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).