[2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate

C21H26N2O4 — CID 139687062

IUPAC[2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate
SMILESCCNC(=O)[C@](O)(c1ccccc1)c1ccccc1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C21H26N2O4/c1-4-23-20(25)21(26,15-10-6-5-7-11-15)16-12-8-9-13-17(16)27-19(24)18(22)14(2)3/h5-14,18,26H,4,22H2,1-3H3,(H,23,25)/t18-,21-/m0/s1
InChIKeyKAAAGIVJFBNOOH-RXVVDRJESA-N
MW370.45 g/mol
LogP1.95
Rot. Bonds7

About [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate

[2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 139687062) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate
PubChem CID139687062
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate
SMILESCCNC(=O)[C@](O)(c1ccccc1)c1ccccc1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C21H26N2O4/c1-4-23-20(25)21(26,15-10-6-5-7-11-15)16-12-8-9-13-17(16)27-19(24)18(22)14(2)3/h5-14,18,26H,4,22H2,1-3H3,(H,23,25)/t18-,21-/m0/s1
InChIKeyKAAAGIVJFBNOOH-RXVVDRJESA-N
XLogP1.95
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

4-amino-N-ethyl-2,3-dimethyl-2-phenylbutanamide;methanol
CID 143150724
[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
CID 69130043
2-hydroxy-2,2-diphenyl-N-prop-2-ynylacetamide
CID 15023456
tert-butyl N-[1-(ethylamino)-1-oxo-2-phenylpropan-2-yl]carbamate
CID 102563275
N-ethyl-2-hydroxy-4-oxo-2-phenylpentanamide
CID 162412364
N-ethyl-2,2-dimethyl-3-phenylbutanamide
CID 59419624
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] acetate
CID 141073730
2-amino-N-ethyl-2-phenoxypropanamide
CID 174406190
(2R)-2-amino-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methylbutanamide
CID 105058270
[(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride
CID 139920455
2-amino-N-(2-tert-butylphenyl)-3-methylbutanamide
CID 43702617
2-hydroxy-2-phenyl-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 139932194

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate (CID 139687062) is [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate is CCNC(=O)[C@](O)(c1ccccc1)c1ccccc1OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is KAAAGIVJFBNOOH-RXVVDRJESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-23-20(25)21(26,15-10-6-5-7-11-15)16-12-8-9-13-17(16)27-19(24)18(22)14(2)3/h5-14,18,26H,4,22H2,1-3H3,(H,23,25)/t18-,21-/m0/s1.
What are the key properties of [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate?
[2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 370.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 139687062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).