ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate

C16H23NO4 — CID 82322023

IUPACethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)CC(NC(CC)CO)C(=O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-3-13(11-18)17-14(10-15(19)21-4-2)16(20)12-8-6-5-7-9-12/h5-9,13-14,17-18H,3-4,10-11H2,1-2H3
InChIKeyJWUAKZLHJAPWQV-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.55
Rot. Bonds9

About ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate

ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate (PubChem CID 82322023) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate
PubChem CID82322023
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)CC(NC(CC)CO)C(=O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-3-13(11-18)17-14(10-15(19)21-4-2)16(20)12-8-6-5-7-9-12/h5-9,13-14,17-18H,3-4,10-11H2,1-2H3
InChIKeyJWUAKZLHJAPWQV-UHFFFAOYSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-hydroxybutan-2-ylamino)-1-phenylpropan-1-one
CID 82100066
ethyl (3S)-3-anilinopentanoate
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N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
CID 82322006
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate
CID 102303295
CID 6332799
CID 6332799
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate
CID 14877450
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate (CID 82322023) is ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate is CCOC(=O)CC(NC(CC)CO)C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate?
The InChIKey is JWUAKZLHJAPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-13(11-18)17-14(10-15(19)21-4-2)16(20)12-8-6-5-7-9-12/h5-9,13-14,17-18H,3-4,10-11H2,1-2H3.
What are the key properties of ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate?
ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 82322023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).