(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide

C25H33N3O6 — CID 18395283

IUPAC(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
SMILESCCOc1ccc(OCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)cc1
InChIInChI=1S/C25H33N3O6/c1-3-33-20-11-13-21(14-12-20)34-15-7-10-19(17-23(29)28-32)24(30)27-22(25(31)26-2)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,19,22,32H,3,7,10,15-17H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t19-,22+/m1/s1
InChIKeyWLROIMNTYCNHMZ-KNQAVFIVSA-N
MW471.55 g/mol
LogP2.23
Rot. Bonds14

About (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide

(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide (PubChem CID 18395283) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
PubChem CID18395283
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
SMILESCCOc1ccc(OCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)cc1
InChIInChI=1S/C25H33N3O6/c1-3-33-20-11-13-21(14-12-20)34-15-7-10-19(17-23(29)28-32)24(30)27-22(25(31)26-2)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,19,22,32H,3,7,10,15-17H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t19-,22+/m1/s1
InChIKeyWLROIMNTYCNHMZ-KNQAVFIVSA-N
XLogP2.23
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(4-ethoxyphenoxy)ethyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 18395280
(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
CID 18395255
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid
CID 22871761
2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
CID 74996200
N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
N'-hydroxy-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 143203076
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
(2R)-N-[(2S)-3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 73214073

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide?
The IUPAC name of (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide (CID 18395283) is (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide.
What is the SMILES notation for (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide?
The canonical SMILES for (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide is CCOc1ccc(OCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)cc1.
What is the InChIKey of (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide?
The InChIKey is WLROIMNTYCNHMZ-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-3-33-20-11-13-21(14-12-20)34-15-7-10-19(17-23(29)28-32)24(30)27-22(25(31)26-2)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,19,22,32H,3,7,10,15-17H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t19-,22+/m1/s1.
What are the key properties of (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide?
(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide has a molecular weight of 471.55 g/mol, XLogP of 2.23, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide is sourced from PubChem (CID 18395283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).