(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide

C22H37N3O4 — CID 101132423

IUPAC(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide
SMILESCCCC[C@@H](CN(O)OCc1ccccc1)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIInChI=1S/C22H37N3O4/c1-7-8-14-18(15-25(28)29-16-17-12-10-9-11-13-17)20(26)23-19(22(2,3)4)21(27)24(5)6/h9-13,18-19,28H,7-8,14-16H2,1-6H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyKPPHAHDPFYGVKH-RBUKOAKNSA-N
MW407.56 g/mol
LogP3.23
Rot. Bonds11

About (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide

(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide (PubChem CID 101132423) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide
PubChem CID101132423
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide
SMILESCCCC[C@@H](CN(O)OCc1ccccc1)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIInChI=1S/C22H37N3O4/c1-7-8-14-18(15-25(28)29-16-17-12-10-9-11-13-17)20(26)23-19(22(2,3)4)21(27)24(5)6/h9-13,18-19,28H,7-8,14-16H2,1-6H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyKPPHAHDPFYGVKH-RBUKOAKNSA-N
XLogP3.23
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide;(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 158362695
2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305304
N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 22096262
N-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 20752860
N-(3,3-dimethyl-1-oxo-1-pyridin-2-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 22733599
formaldehyde;2-[[methyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 142022056
benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate
CID 87947779
benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate
CID 56982290
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(furan-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305227
[1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid
CID 101210571
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide?
The IUPAC name of (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide (CID 101132423) is (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide is CCCC[C@@H](CN(O)OCc1ccccc1)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide?
The InChIKey is KPPHAHDPFYGVKH-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-7-8-14-18(15-25(28)29-16-17-12-10-9-11-13-17)20(26)23-19(22(2,3)4)21(27)24(5)6/h9-13,18-19,28H,7-8,14-16H2,1-6H3,(H,23,26)/t18-,19+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide?
(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide has a molecular weight of 407.56 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide is sourced from PubChem (CID 101132423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).