N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide

C18H27N3O4 — CID 89182692

IUPACN-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide
SMILESCN(C)C(C)(C)[C@H](NC(=O)c1ccc(C2CC2CO)cc1)C(=O)NO
InChIInChI=1S/C18H27N3O4/c1-18(2,21(3)4)15(17(24)20-25)19-16(23)12-7-5-11(6-8-12)14-9-13(14)10-22/h5-8,13-15,22,25H,9-10H2,1-4H3,(H,19,23)(H,20,24)/t13?,14?,15-/m1/s1
InChIKeyLJQHXDXCAGJIRS-YMAMQOFZSA-N
MW349.43 g/mol
LogP0.73
Rot. Bonds7

About N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide

N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide (PubChem CID 89182692) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide
PubChem CID89182692
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide
SMILESCN(C)C(C)(C)[C@H](NC(=O)c1ccc(C2CC2CO)cc1)C(=O)NO
InChIInChI=1S/C18H27N3O4/c1-18(2,21(3)4)15(17(24)20-25)19-16(23)12-7-5-11(6-8-12)14-9-13(14)10-22/h5-8,13-15,22,25H,9-10H2,1-4H3,(H,19,23)(H,20,24)/t13?,14?,15-/m1/s1
InChIKeyLJQHXDXCAGJIRS-YMAMQOFZSA-N
XLogP0.73
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide
CID 71465935
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide
CID 89047946
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate
CID 159103097
tert-butyl N-[(1S,3S,4S)-3-(hydroxymethyl)-4-phenylcyclopentyl]-N-methylcarbamate
CID 18345112
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclobutylidenemethyl)benzamide
CID 89047892
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
CID 130347776
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide?
The IUPAC name of N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide (CID 89182692) is N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide.
What is the SMILES notation for N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide?
The canonical SMILES for N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide is CN(C)C(C)(C)[C@H](NC(=O)c1ccc(C2CC2CO)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide?
The InChIKey is LJQHXDXCAGJIRS-YMAMQOFZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,21(3)4)15(17(24)20-25)19-16(23)12-7-5-11(6-8-12)14-9-13(14)10-22/h5-8,13-15,22,25H,9-10H2,1-4H3,(H,19,23)(H,20,24)/t13?,14?,15-/m1/s1.
What are the key properties of N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide?
N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide is sourced from PubChem (CID 89182692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).