methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate

C14H21NO2 — CID 79018358

IUPACmethyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-10(2)8-11-4-6-12(7-5-11)13(15)9-14(16)17-3/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1
InChIKeyRSLIRMPKBZBFQG-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.45
Rot. Bonds5

About methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate

methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 79018358) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID79018358
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-10(2)8-11-4-6-12(7-5-11)13(15)9-14(16)17-3/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1
InChIKeyRSLIRMPKBZBFQG-ZDUSSCGKSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 116848740
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
CID 162344784
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 3-(4-methoxyphenyl)-3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]propanoate
CID 134015779
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate (CID 79018358) is methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate is COC(=O)C[C@H](N)c1ccc(CC(C)C)cc1.
What is the InChIKey of methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is RSLIRMPKBZBFQG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)8-11-4-6-12(7-5-11)13(15)9-14(16)17-3/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate?
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 79018358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).