(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide

C20H33N3O4 — CID 163880506

IUPAC(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)[NH+]([O-])O)C(C)(C)C
InChIInChI=1S/C20H33N3O4/c1-14(23(26)27)16(13-9-12-15-10-7-6-8-11-15)18(24)22-17(19(25)21-5)20(2,3)4/h6-8,10-11,14,16-17,23,26H,9,12-13H2,1-5H3,(H,21,25)(H,22,24)/t14-,16+,17+/m0/s1
InChIKeyPSUFEIHZXDKICT-USXIJHARSA-N
MW379.50 g/mol
LogP1.06
Rot. Bonds9

About (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide

(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide (PubChem CID 163880506) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide.

Molecular Properties

Compound Name(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
PubChem CID163880506
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)[NH+]([O-])O)C(C)(C)C
InChIInChI=1S/C20H33N3O4/c1-14(23(26)27)16(13-9-12-15-10-7-6-8-11-15)18(24)22-17(19(25)21-5)20(2,3)4/h6-8,10-11,14,16-17,23,26H,9,12-13H2,1-5H3,(H,21,25)(H,22,24)/t14-,16+,17+/m0/s1
InChIKeyPSUFEIHZXDKICT-USXIJHARSA-N
XLogP1.06
TPSA105.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)butanamide
CID 85472914
N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 118876979
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide
CID 85472665
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
N-[3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-5-phenyl-2-[1-(phenylmethoxyamino)ethyl]pentanamide
CID 123695596
(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 85472541
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 90691763

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide?
The IUPAC name of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide (CID 163880506) is (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide.
What is the SMILES notation for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide?
The canonical SMILES for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide is CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)[NH+]([O-])O)C(C)(C)C.
What is the InChIKey of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide?
The InChIKey is PSUFEIHZXDKICT-USXIJHARSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-14(23(26)27)16(13-9-12-15-10-7-6-8-11-15)18(24)22-17(19(25)21-5)20(2,3)4/h6-8,10-11,14,16-17,23,26H,9,12-13H2,1-5H3,(H,21,25)(H,22,24)/t14-,16+,17+/m0/s1.
What are the key properties of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide?
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide has a molecular weight of 379.50 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide is sourced from PubChem (CID 163880506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).