ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate

C21H27NO3 — CID 118252261

IUPACethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](COC)C[C@H](N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-3-25-21(23)19(15-24-2)14-20(22)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,19-20H,3,13-15,22H2,1-2H3/t19-,20+/m0/s1
InChIKeyPZWFBQRSOJMXPN-VQTJNVASSA-N
MW341.45 g/mol
LogP3.44
Rot. Bonds9

About ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate

ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate (PubChem CID 118252261) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate
PubChem CID118252261
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nameethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](COC)C[C@H](N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-3-25-21(23)19(15-24-2)14-20(22)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,19-20H,3,13-15,22H2,1-2H3/t19-,20+/m0/s1
InChIKeyPZWFBQRSOJMXPN-VQTJNVASSA-N
XLogP3.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
(7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one
CID 149424437
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
(2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hypochlorous acid
CID 122454136
[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid
CID 160894241
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
1-(4-phenylphenyl)butan-2-amine
CID 23591877
ethyl 3-methoxy-2-methylpropanoate;toluene
CID 175465833
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
2-amino-3-methoxy-4-(4-phenylphenyl)butanamide
CID 91560363
(4R)-4-amino-2-(2-ethoxyethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 155105037

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate (CID 118252261) is ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](COC)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate?
The InChIKey is PZWFBQRSOJMXPN-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27NO3/c1-3-25-21(23)19(15-24-2)14-20(22)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,19-20H,3,13-15,22H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate?
ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate has a molecular weight of 341.45 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 118252261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).