(4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one

C19H26N2O6 — CID 11595994

IUPAC(4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H26N2O6/c1-11(2)15-10-19(4,5)27-18(24)20(15)17(23)12(3)16(22)13-6-8-14(9-7-13)21(25)26/h6-9,11-12,15-16,22H,10H2,1-5H3/t12-,15-,16-/m1/s1
InChIKeyMDSQHKCXYFTWMV-DAXOMENPSA-N
MW378.43 g/mol
LogP3.44
Rot. Bonds5

About (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one

(4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one (PubChem CID 11595994) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
PubChem CID11595994
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H26N2O6/c1-11(2)15-10-19(4,5)27-18(24)20(15)17(23)12(3)16(22)13-6-8-14(9-7-13)21(25)26/h6-9,11-12,15-16,22H,10H2,1-5H3/t12-,15-,16-/m1/s1
InChIKeyMDSQHKCXYFTWMV-DAXOMENPSA-N
XLogP3.44
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Ceramidase Inhibitor LCL-464
CID 42630691
(2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid
CID 71524720
(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)-N-propylpropanamide
CID 44200809
(2R,3S)-2-amino-3-hydroxy-N-isopropyl-3-(4-nitrophenyl)propanamide
CID 44200810
(2R,3S)-2-Amino-N-butyl-3-hydroxy-3-(4-nitrophenyl)-propanamide
CID 44200811
(2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide
CID 44200812
(2R,3S)-2-amino-N-cyclohexyl-3-hydroxy-3-(4-nitrophenyl)propanamide
CID 44200813
(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)-N-phenethylpropanamide
CID 44200924
Methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate
CID 10518027
(S)-2-((S)-2-((2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanamido)-4-methylpentanamido)-3-phenylpropanoic acid
CID 44187558
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide
CID 44590422
6-((2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanamido)hexanoic acid
CID 44592697

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one (CID 11595994) is (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one is CC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one?
The InChIKey is MDSQHKCXYFTWMV-DAXOMENPSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-11(2)15-10-19(4,5)27-18(24)20(15)17(23)12(3)16(22)13-6-8-14(9-7-13)21(25)26/h6-9,11-12,15-16,22H,10H2,1-5H3/t12-,15-,16-/m1/s1.
What are the key properties of (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one?
(4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one has a molecular weight of 378.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 11595994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).