methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate

C23H31N3O6Si — CID 135059598

IUPACmethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccn1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H31N3O6Si/c1-23(2,3)33(5,6)32-19(15-16-10-12-17(13-11-16)26(29)30)20(22(28)31-4)25-21(27)18-9-7-8-14-24-18/h7-14,19-20H,15H2,1-6H3,(H,25,27)/t19-,20+/m1/s1
InChIKeyYUMOJHOBHSNDCQ-UXHICEINSA-N
MW473.60 g/mol
LogP3.89
Rot. Bonds9

About methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate

methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate (PubChem CID 135059598) has the molecular formula C23H31N3O6Si and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate
PubChem CID135059598
Molecular FormulaC23H31N3O6Si
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Namemethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccn1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H31N3O6Si/c1-23(2,3)33(5,6)32-19(15-16-10-12-17(13-11-16)26(29)30)20(22(28)31-4)25-21(27)18-9-7-8-14-24-18/h7-14,19-20H,15H2,1-6H3,(H,25,27)/t19-,20+/m1/s1
InChIKeyYUMOJHOBHSNDCQ-UXHICEINSA-N
XLogP3.89
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 101144473
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102209248
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
CID 101351636
(2R,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054092
(2R,3R)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054086

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate (CID 135059598) is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate is COC(=O)[C@@H](NC(=O)c1ccccn1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate?
The InChIKey is YUMOJHOBHSNDCQ-UXHICEINSA-N. The full InChI is InChI=1S/C23H31N3O6Si/c1-23(2,3)33(5,6)32-19(15-16-10-12-17(13-11-16)26(29)30)20(22(28)31-4)25-21(27)18-9-7-8-14-24-18/h7-14,19-20H,15H2,1-6H3,(H,25,27)/t19-,20+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate?
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate has a molecular weight of 473.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-nitrophenyl)-2-(pyridine-2-carbonylamino)butanoate is sourced from PubChem (CID 135059598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).