(2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide

C24H37N3O6 — CID 59913846

IUPAC(2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide
SMILESCCCO[C@H](C(=O)NO)[C@@H](CC1Cc2ccccc2C1)C(=O)N[C@H](C(=O)NOC)C(C)(C)C
InChIInChI=1S/C24H37N3O6/c1-6-11-33-19(22(29)26-31)18(14-15-12-16-9-7-8-10-17(16)13-15)21(28)25-20(24(2,3)4)23(30)27-32-5/h7-10,15,18-20,31H,6,11-14H2,1-5H3,(H,25,28)(H,26,29)(H,27,30)/t18-,19+,20-/m1/s1
InChIKeyJNJDURDNHSIWFN-HSALFYBXSA-N
MW463.58 g/mol
LogP1.92
Rot. Bonds11

About (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide

(2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide (PubChem CID 59913846) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide.

Molecular Properties

Compound Name(2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide
PubChem CID59913846
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Name(2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide
SMILESCCCO[C@H](C(=O)NO)[C@@H](CC1Cc2ccccc2C1)C(=O)N[C@H](C(=O)NOC)C(C)(C)C
InChIInChI=1S/C24H37N3O6/c1-6-11-33-19(22(29)26-31)18(14-15-12-16-9-7-8-10-17(16)13-15)21(28)25-20(24(2,3)4)23(30)27-32-5/h7-10,15,18-20,31H,6,11-14H2,1-5H3,(H,25,28)(H,26,29)(H,27,30)/t18-,19+,20-/m1/s1
InChIKeyJNJDURDNHSIWFN-HSALFYBXSA-N
XLogP1.92
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide
CID 71458014
(2R,3S)-N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
CID 59913884
(2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
CID 59913852
(2R,3S)-3-[2-(dimethylamino)ethoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 59913933
3-cyclohexyloxy-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 23387737
(2R,3S)-N-[(2R)-1-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide
CID 59913836
methyl (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 124706120
2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate
CID 23391705
N-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide
CID 71053168
ethyl 2-[[(2R)-2-[1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoate
CID 142008467
2-(2,3-dihydro-1H-inden-2-yl)-1-methylsulfonylethanol
CID 57038862
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide?
The IUPAC name of (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide (CID 59913846) is (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide.
What is the SMILES notation for (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide?
The canonical SMILES for (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide is CCCO[C@H](C(=O)NO)[C@@H](CC1Cc2ccccc2C1)C(=O)N[C@H](C(=O)NOC)C(C)(C)C.
What is the InChIKey of (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide?
The InChIKey is JNJDURDNHSIWFN-HSALFYBXSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-6-11-33-19(22(29)26-31)18(14-15-12-16-9-7-8-10-17(16)13-15)21(28)25-20(24(2,3)4)23(30)27-32-5/h7-10,15,18-20,31H,6,11-14H2,1-5H3,(H,25,28)(H,26,29)(H,27,30)/t18-,19+,20-/m1/s1.
What are the key properties of (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide?
(2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide has a molecular weight of 463.58 g/mol, XLogP of 1.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-N-hydroxy-N'-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-propoxybutanediamide is sourced from PubChem (CID 59913846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).