(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

C40H50N2O6 — CID 161128828

IUPAC(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
SMILESCCOC(=O)[C@](C)(CO)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.C[C@@](CO)(C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H27NO3.C19H23NO3/c1-3-25-20(24)21(2,15-23)14-19(22)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-19(13-21,18(22)23)12-17(20)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h4-12,19,23H,3,13-15,22H2,1-2H3;2-10,17,21H,11-13,20H2,1H3,(H,22,23)/t19-,21+;17-,19+/m11/s1
InChIKeyULXHXNNFQNKSDY-UQGCBMHFSA-N
MW654.85 g/mol
LogP5.87
Rot. Bonds15

About (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

(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 (PubChem CID 161128828) has the molecular formula C40H50N2O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161128828
Molecular FormulaC40H50N2O6
Molecular Weight654.85 g/mol
Exact Mass654.37
IUPAC Name(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
SMILESCCOC(=O)[C@](C)(CO)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.C[C@@](CO)(C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H27NO3.C19H23NO3/c1-3-25-20(24)21(2,15-23)14-19(22)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-19(13-21,18(22)23)12-17(20)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h4-12,19,23H,3,13-15,22H2,1-2H3;2-10,17,21H,11-13,20H2,1H3,(H,22,23)/t19-,21+;17-,19+/m11/s1
InChIKeyULXHXNNFQNKSDY-UQGCBMHFSA-N
XLogP5.87
TPSA156.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 77419050
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
(4R)-4-amino-2-(2-ethoxyethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 155105037
(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid
CID 147166484
(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 155105000
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
ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 139484110
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 129189570
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)[C@](C)(CO)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.C[C@@](CO)(C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is ULXHXNNFQNKSDY-UQGCBMHFSA-N. The full InChI is InChI=1S/C21H27NO3.C19H23NO3/c1-3-25-20(24)21(2,15-23)14-19(22)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-19(13-21,18(22)23)12-17(20)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h4-12,19,23H,3,13-15,22H2,1-2H3;2-10,17,21H,11-13,20H2,1H3,(H,22,23)/t19-,21+;17-,19+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 654.85 g/mol, XLogP of 5.87, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161128828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).