benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate

C29H33ClFNO3 — CID 129189570

IUPACbenzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
SMILESCCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33ClFNO3/c1-3-34-16-15-29(2,28(33)35-20-22-7-5-4-6-8-22)19-25(32)17-21-9-11-23(12-10-21)26-18-24(30)13-14-27(26)31/h4-14,18,25H,3,15-17,19-20,32H2,1-2H3/t25-,29-/m1/s1
InChIKeyPNLXBTMNUNQBNL-VAVYLYDRSA-N
MW498.04 g/mol
LogP6.58
Rot. Bonds12

About benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate

benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate (PubChem CID 129189570) has the molecular formula C29H33ClFNO3 and a molecular weight of 498.04 g/mol. Its IUPAC name is benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
PubChem CID129189570
Molecular FormulaC29H33ClFNO3
Molecular Weight498.04 g/mol
Exact Mass497.21
IUPAC Namebenzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
SMILESCCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33ClFNO3/c1-3-34-16-15-29(2,28(33)35-20-22-7-5-4-6-8-22)19-25(32)17-21-9-11-23(12-10-21)26-18-24(30)13-14-27(26)31/h4-14,18,25H,3,15-17,19-20,32H2,1-2H3/t25-,29-/m1/s1
InChIKeyPNLXBTMNUNQBNL-VAVYLYDRSA-N
XLogP6.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 139484110
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
CID 169283537
(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 155105000
(4R)-4-amino-2-(2-ethoxyethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 155105037
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
(2S,4R)-4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;ethyl (2S,4R)-4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 161128828
benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 167067758
benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
CID 122485512

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate?
The IUPAC name of benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate (CID 129189570) is benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate.
What is the SMILES notation for benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate?
The canonical SMILES for benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate is CCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate?
The InChIKey is PNLXBTMNUNQBNL-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H33ClFNO3/c1-3-34-16-15-29(2,28(33)35-20-22-7-5-4-6-8-22)19-25(32)17-21-9-11-23(12-10-21)26-18-24(30)13-14-27(26)31/h4-14,18,25H,3,15-17,19-20,32H2,1-2H3/t25-,29-/m1/s1.
What are the key properties of benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate?
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate has a molecular weight of 498.04 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate is sourced from PubChem (CID 129189570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).