ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate

C21H24ClNO6 — CID 129017032

IUPACethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
SMILESCCOC(=O)OCOC(=O)C(O)C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO6/c1-2-27-21(26)29-13-28-20(25)19(24)12-18(23)10-14-6-8-15(9-7-14)16-4-3-5-17(22)11-16/h3-9,11,18-19,24H,2,10,12-13,23H2,1H3/t18-,19?/m1/s1
InChIKeyCKYZFKBSENMPPR-MRTLOADZSA-N
MW421.88 g/mol
LogP3.30
Rot. Bonds9

About ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate

ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate (PubChem CID 129017032) has the molecular formula C21H24ClNO6 and a molecular weight of 421.88 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate.

Molecular Properties

Compound Nameethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
PubChem CID129017032
Molecular FormulaC21H24ClNO6
Molecular Weight421.88 g/mol
Exact Mass421.13
IUPAC Nameethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
SMILESCCOC(=O)OCOC(=O)C(O)C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO6/c1-2-27-21(26)29-13-28-20(25)19(24)12-18(23)10-14-6-8-15(9-7-14)16-4-3-5-17(22)11-16/h3-9,11,18-19,24H,2,10,12-13,23H2,1H3/t18-,19?/m1/s1
InChIKeyCKYZFKBSENMPPR-MRTLOADZSA-N
XLogP3.30
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.30
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

ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 123806863
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 86705141
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
4-[[(2S,4S)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid;ethyl (4S)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoate;hydrochloride
CID 159906622
ethyl (2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 67208813
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
chloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
CID 159151888
ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The IUPAC name of ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate (CID 129017032) is ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate.
What is the SMILES notation for ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The canonical SMILES for ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate is CCOC(=O)OCOC(=O)C(O)C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The InChIKey is CKYZFKBSENMPPR-MRTLOADZSA-N. The full InChI is InChI=1S/C21H24ClNO6/c1-2-27-21(26)29-13-28-20(25)19(24)12-18(23)10-14-6-8-15(9-7-14)16-4-3-5-17(22)11-16/h3-9,11,18-19,24H,2,10,12-13,23H2,1H3/t18-,19?/m1/s1.
What are the key properties of ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate has a molecular weight of 421.88 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate is sourced from PubChem (CID 129017032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).