(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid

C13H16N2O8 — CID 118912666

IUPAC(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
SMILESCOc1cc(COC(=O)C[C@H](N)C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H16N2O8/c1-21-10-3-7(9(15(19)20)5-11(10)22-2)6-23-12(16)4-8(14)13(17)18/h3,5,8H,4,6,14H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyXVCXMBHKGZZDNN-QMMMGPOBSA-N
MW328.28 g/mol
LogP0.46
Rot. Bonds8

About (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid

(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid (PubChem CID 118912666) has the molecular formula C13H16N2O8 and a molecular weight of 328.28 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
PubChem CID118912666
Molecular FormulaC13H16N2O8
Molecular Weight328.28 g/mol
Exact Mass328.09
IUPAC Name(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
SMILESCOc1cc(COC(=O)C[C@H](N)C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H16N2O8/c1-21-10-3-7(9(15(19)20)5-11(10)22-2)6-23-12(16)4-8(14)13(17)18/h3,5,8H,4,6,14H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyXVCXMBHKGZZDNN-QMMMGPOBSA-N
XLogP0.46
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
(2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 101253111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid (CID 118912666) is (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid is COc1cc(COC(=O)C[C@H](N)C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid?
The InChIKey is XVCXMBHKGZZDNN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O8/c1-21-10-3-7(9(15(19)20)5-11(10)22-2)6-23-12(16)4-8(14)13(17)18/h3,5,8H,4,6,14H2,1-2H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid?
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid has a molecular weight of 328.28 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 118912666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).