methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate

C12H14N2O6 — CID 67549024

IUPACmethyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H14N2O6/c1-7-5-8(3-4-10(7)14(18)19)11(16)13-9(6-15)12(17)20-2/h3-5,9,15H,6H2,1-2H3,(H,13,16)/t9-/m0/s1
InChIKeySJXZIQUIWURFDF-VIFPVBQESA-N
MW282.25 g/mol
LogP0.17
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate

methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate (PubChem CID 67549024) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
PubChem CID67549024
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H14N2O6/c1-7-5-8(3-4-10(7)14(18)19)11(16)13-9(6-15)12(17)20-2/h3-5,9,15H,6H2,1-2H3,(H,13,16)/t9-/m0/s1
InChIKeySJXZIQUIWURFDF-VIFPVBQESA-N
XLogP0.17
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
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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Related Compounds

methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate (CID 67549024) is methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate is COC(=O)[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate?
The InChIKey is SJXZIQUIWURFDF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7-5-8(3-4-10(7)14(18)19)11(16)13-9(6-15)12(17)20-2/h3-5,9,15H,6H2,1-2H3,(H,13,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate?
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate has a molecular weight of 282.25 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 67549024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).