ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate

C19H27NO5 — CID 95631589

IUPACethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate
SMILESCCOC(=O)[C@H](CC)[C@@H](OC(=O)CCCNC(C)=O)c1ccccc1
InChIInChI=1S/C19H27NO5/c1-4-16(19(23)24-5-2)18(15-10-7-6-8-11-15)25-17(22)12-9-13-20-14(3)21/h6-8,10-11,16,18H,4-5,9,12-13H2,1-3H3,(H,20,21)/t16-,18+/m1/s1
InChIKeyJAFKCAATRYTARX-AEFFLSMTSA-N
MW349.43 g/mol
LogP2.78
Rot. Bonds10

About ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate

ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate (PubChem CID 95631589) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate
PubChem CID95631589
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate
SMILESCCOC(=O)[C@H](CC)[C@@H](OC(=O)CCCNC(C)=O)c1ccccc1
InChIInChI=1S/C19H27NO5/c1-4-16(19(23)24-5-2)18(15-10-7-6-8-11-15)25-17(22)12-9-13-20-14(3)21/h6-8,10-11,16,18H,4-5,9,12-13H2,1-3H3,(H,20,21)/t16-,18+/m1/s1
InChIKeyJAFKCAATRYTARX-AEFFLSMTSA-N
XLogP2.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
CID 52993339
ethyl 4-(2-phenylpentanoylamino)butanoate
CID 78785454
ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
CID 10802492
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
ethyl [(1R,2R)-2-hydroxy-1,2-diphenylethyl] carbonate
CID 23243327
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423248
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate?
The IUPAC name of ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate (CID 95631589) is ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate is CCOC(=O)[C@H](CC)[C@@H](OC(=O)CCCNC(C)=O)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate?
The InChIKey is JAFKCAATRYTARX-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-16(19(23)24-5-2)18(15-10-7-6-8-11-15)25-17(22)12-9-13-20-14(3)21/h6-8,10-11,16,18H,4-5,9,12-13H2,1-3H3,(H,20,21)/t16-,18+/m1/s1.
What are the key properties of ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate?
ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate has a molecular weight of 349.43 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate is sourced from PubChem (CID 95631589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).