[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate

C20H20N2O5 — CID 95048471

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate
SMILESCC(=O)Nc1ccc(O)c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1
InChIInChI=1S/C20H20N2O5/c1-12(23)21-15-9-10-17(24)16(11-15)20(26)27-18(13-5-3-2-4-6-13)19(25)22-14-7-8-14/h2-6,9-11,14,18,24H,7-8H2,1H3,(H,21,23)(H,22,25)/t18-/m0/s1
InChIKeyZXRARQWEDOYHKW-SFHVURJKSA-N
MW368.39 g/mol
LogP2.53
Rot. Bonds6

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate (PubChem CID 95048471) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate
PubChem CID95048471
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate
SMILESCC(=O)Nc1ccc(O)c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1
InChIInChI=1S/C20H20N2O5/c1-12(23)21-15-9-10-17(24)16(11-15)20(26)27-18(13-5-3-2-4-6-13)19(25)22-14-7-8-14/h2-6,9-11,14,18,24H,7-8H2,1H3,(H,21,23)(H,22,25)/t18-/m0/s1
InChIKeyZXRARQWEDOYHKW-SFHVURJKSA-N
XLogP2.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 18198939
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-ethylsulfanylbenzoate
CID 8722117
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927503
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 55389938
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55391996
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 8603248
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 27724694
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 27724693
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate
CID 39967455
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 46827409
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate (CID 95048471) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate is CC(=O)Nc1ccc(O)c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate?
The InChIKey is ZXRARQWEDOYHKW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12(23)21-15-9-10-17(24)16(11-15)20(26)27-18(13-5-3-2-4-6-13)19(25)22-14-7-8-14/h2-6,9-11,14,18,24H,7-8H2,1H3,(H,21,23)(H,22,25)/t18-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate has a molecular weight of 368.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-acetamido-2-hydroxybenzoate is sourced from PubChem (CID 95048471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).