ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate

C23H29NO6 — CID 77419050

IUPACethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)OCOC(=O)C(C)(CO)CC(N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H29NO6/c1-3-28-22(27)30-16-29-21(26)23(2,15-25)14-20(24)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20,25H,3,13-16,24H2,1-2H3
InChIKeyPBIUUMUXNKXLHW-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.29
Rot. Bonds10

About ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate

ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 77419050) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID77419050
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Nameethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)OCOC(=O)C(C)(CO)CC(N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H29NO6/c1-3-28-22(27)30-16-29-21(26)23(2,15-25)14-20(24)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20,25H,3,13-16,24H2,1-2H3
InChIKeyPBIUUMUXNKXLHW-UHFFFAOYSA-N
XLogP3.29
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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
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
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid
CID 147166484
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 129017032
(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 155105000
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
ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate
CID 118252261
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate (CID 77419050) is ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate is CCOC(=O)OCOC(=O)C(C)(CO)CC(N)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is PBIUUMUXNKXLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-3-28-22(27)30-16-29-21(26)23(2,15-25)14-20(24)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20,25H,3,13-16,24H2,1-2H3.
What are the key properties of ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate?
ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 415.49 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 77419050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).