2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid

C11H12N2O6 — CID 171238309

IUPAC2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12N2O6/c1-19-11(16)9(12)4-6-2-3-7(13(17)18)5-8(6)10(14)15/h2-3,5,9H,4,12H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyKTDRPDHBYPMXFW-VIFPVBQESA-N
MW268.23 g/mol
LogP0.34
Rot. Bonds5

About 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid

2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid (PubChem CID 171238309) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
PubChem CID171238309
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12N2O6/c1-19-11(16)9(12)4-6-2-3-7(13(17)18)5-8(6)10(14)15/h2-3,5,9H,4,12H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyKTDRPDHBYPMXFW-VIFPVBQESA-N
XLogP0.34
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.34
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 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
CID 170883403
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate
CID 169444744
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid (CID 171238309) is 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid is COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid?
The InChIKey is KTDRPDHBYPMXFW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O6/c1-19-11(16)9(12)4-6-2-3-7(13(17)18)5-8(6)10(14)15/h2-3,5,9H,4,12H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid?
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid is sourced from PubChem (CID 171238309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).