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

C27H29ClFNO3 — CID 169283537

IUPACbenzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
SMILESCOC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H29ClFNO3/c1-27(18-32-2,26(31)33-17-20-6-4-3-5-7-20)16-23(30)14-19-8-10-21(11-9-19)24-15-22(28)12-13-25(24)29/h3-13,15,23H,14,16-18,30H2,1-2H3/t23-,27+/m1/s1
InChIKeyDZEZJCQRVKWWNO-KCWPFWIISA-N
MW469.98 g/mol
LogP5.80
Rot. Bonds10

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

benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate (PubChem CID 169283537) has the molecular formula C27H29ClFNO3 and a molecular weight of 469.98 g/mol. Its IUPAC name is benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
PubChem CID169283537
Molecular FormulaC27H29ClFNO3
Molecular Weight469.98 g/mol
Exact Mass469.18
IUPAC Namebenzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
SMILESCOC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H29ClFNO3/c1-27(18-32-2,26(31)33-17-20-6-4-3-5-7-20)16-23(30)14-19-8-10-21(11-9-19)24-15-22(28)12-13-25(24)29/h3-13,15,23H,14,16-18,30H2,1-2H3/t23-,27+/m1/s1
InChIKeyDZEZJCQRVKWWNO-KCWPFWIISA-N
XLogP5.80
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 129189570
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)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
CID 122485512
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 167067758
ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
CID 123944354
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 134185546
(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
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate?
The IUPAC name of benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate (CID 169283537) is benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate.
What is the SMILES notation for benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate?
The canonical SMILES for benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate is COC[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-(methoxymethyl)-2-methylpentanoate?
The InChIKey is DZEZJCQRVKWWNO-KCWPFWIISA-N. The full InChI is InChI=1S/C27H29ClFNO3/c1-27(18-32-2,26(31)33-17-20-6-4-3-5-7-20)16-23(30)14-19-8-10-21(11-9-19)24-15-22(28)12-13-25(24)29/h3-13,15,23H,14,16-18,30H2,1-2H3/t23-,27+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate?
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate has a molecular weight of 469.98 g/mol, XLogP of 5.80, 10 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-(methoxymethyl)-2-methylpentanoate is sourced from PubChem (CID 169283537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).