(2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide

C20H30N2O3 — CID 162063953

IUPAC(2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)C[C@@H]1C(CC(=O)NO)[C@]1(C)C(C)C
InChIInChI=1S/C20H30N2O3/c1-13(2)20(3)16(17(20)12-18(23)22-25)11-15(19(24)21-4)10-14-8-6-5-7-9-14/h5-9,13,15-17,25H,10-12H2,1-4H3,(H,21,24)(H,22,23)/t15-,16-,17?,20-/m1/s1
InChIKeyZAFAHYJMXLOADH-NQSCIKMSSA-N
MW346.47 g/mol
LogP2.79
Rot. Bonds8

About (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide

(2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide (PubChem CID 162063953) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide
PubChem CID162063953
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)C[C@@H]1C(CC(=O)NO)[C@]1(C)C(C)C
InChIInChI=1S/C20H30N2O3/c1-13(2)20(3)16(17(20)12-18(23)22-25)11-15(19(24)21-4)10-14-8-6-5-7-9-14/h5-9,13,15-17,25H,10-12H2,1-4H3,(H,21,24)(H,22,23)/t15-,16-,17?,20-/m1/s1
InChIKeyZAFAHYJMXLOADH-NQSCIKMSSA-N
XLogP2.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide
CID 10991226
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 23548413
methyl 2-benzyl-4-oxobutanoate
CID 10608348
N-methyl-2-(1-phenylpropan-2-ylamino)propanamide
CID 63010546
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
(3R)-N-hydroxy-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]methyl]hexanamide
CID 11088967
formic acid;2-methylpropylbenzene
CID 162001374
3-benzylhexan-2-one
CID 12816361
2-(aminomethyl)-N-(4-methylpentyl)-3-phenylpropanamide
CID 63002980
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(5S)-N,5-dimethyl-6-phenylhex-3-enamide
CID 57033478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide (CID 162063953) is (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide is CNC(=O)[C@H](Cc1ccccc1)C[C@@H]1C(CC(=O)NO)[C@]1(C)C(C)C.
What is the InChIKey of (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide?
The InChIKey is ZAFAHYJMXLOADH-NQSCIKMSSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-13(2)20(3)16(17(20)12-18(23)22-25)11-15(19(24)21-4)10-14-8-6-5-7-9-14/h5-9,13,15-17,25H,10-12H2,1-4H3,(H,21,24)(H,22,23)/t15-,16-,17?,20-/m1/s1.
What are the key properties of (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide?
(2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide has a molecular weight of 346.47 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide is sourced from PubChem (CID 162063953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).