methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate

C11H14N2O5 — CID 46848691

IUPACmethyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
SMILESCOC(=O)[C@@H](Nc1ccccc1[N+](=O)[O-])[C@@H](C)O
InChIInChI=1S/C11H14N2O5/c1-7(14)10(11(15)18-2)12-8-5-3-4-6-9(8)13(16)17/h3-7,10,12,14H,1-2H3/t7-,10+/m1/s1
InChIKeyOOCYRXXCPDIDAD-XCBNKYQSSA-N
MW254.24 g/mol
LogP0.93
Rot. Bonds5

About methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate

methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate (PubChem CID 46848691) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
PubChem CID46848691
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
SMILESCOC(=O)[C@@H](Nc1ccccc1[N+](=O)[O-])[C@@H](C)O
InChIInChI=1S/C11H14N2O5/c1-7(14)10(11(15)18-2)12-8-5-3-4-6-9(8)13(16)17/h3-7,10,12,14H,1-2H3/t7-,10+/m1/s1
InChIKeyOOCYRXXCPDIDAD-XCBNKYQSSA-N
XLogP0.93
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.93
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 (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate (CID 46848691) is methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate is COC(=O)[C@@H](Nc1ccccc1[N+](=O)[O-])[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate?
The InChIKey is OOCYRXXCPDIDAD-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(14)10(11(15)18-2)12-8-5-3-4-6-9(8)13(16)17/h3-7,10,12,14H,1-2H3/t7-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate?
methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate has a molecular weight of 254.24 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate is sourced from PubChem (CID 46848691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).