(2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate

C16H22NO4- — CID 7372612

IUPAC(2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate
SMILESCCOc1ccc(NC(=O)CC[C@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-4-21-13-7-5-12(6-8-13)17-15(18)10-9-14(11(2)3)16(19)20/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t14-/m0/s1
InChIKeyPXOLBJWQAHAWHY-AWEZNQCLSA-M
MW292.36 g/mol
LogP1.83
Rot. Bonds8

About (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate

(2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate (PubChem CID 7372612) has the molecular formula C16H22NO4- and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate
PubChem CID7372612
Molecular FormulaC16H22NO4-
Molecular Weight292.36 g/mol
Exact Mass292.16
IUPAC Name(2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate
SMILESCCOc1ccc(NC(=O)CC[C@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-4-21-13-7-5-12(6-8-13)17-15(18)10-9-14(11(2)3)16(19)20/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t14-/m0/s1
InChIKeyPXOLBJWQAHAWHY-AWEZNQCLSA-M
XLogP1.83
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
3-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 19225956
N-(4-ethoxyphenyl)-4-(propan-2-ylamino)butanamide
CID 54928721
N-(4-ethoxyphenyl)-3-(2-methylpropylamino)propanamide
CID 109012855
N-(4-ethoxyphenyl)-3-hydroxybutanamide
CID 14130
4-amino-N-[2-(4-ethoxyanilino)-2-oxoethyl]pentanamide
CID 120561379
4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959
4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119958
(2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6969356
N-(4-ethoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119670696
4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119960
2-(4-ethoxyphenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 19177758

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate?
The IUPAC name of (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate (CID 7372612) is (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate.
What is the SMILES notation for (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate?
The canonical SMILES for (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate is CCOc1ccc(NC(=O)CC[C@H](C(=O)[O-])C(C)C)cc1.
What is the InChIKey of (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate?
The InChIKey is PXOLBJWQAHAWHY-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H23NO4/c1-4-21-13-7-5-12(6-8-13)17-15(18)10-9-14(11(2)3)16(19)20/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t14-/m0/s1.
What are the key properties of (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate?
(2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate has a molecular weight of 292.36 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate is sourced from PubChem (CID 7372612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).