(2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid

C18H16N2O8 — CID 45376911

IUPAC(2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C18H16N2O8/c21-16(18(24)25)19-14(17(22)23)9-11-5-7-13(8-6-11)28-10-12-3-1-2-4-15(12)20(26)27/h1-8,14H,9-10H2,(H,19,21)(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyXILIMABFMQTKBZ-CQSZACIVSA-N
MW388.33 g/mol
LogP1.37
Rot. Bonds8

About (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid

(2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid (PubChem CID 45376911) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid
PubChem CID45376911
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name(2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C18H16N2O8/c21-16(18(24)25)19-14(17(22)23)9-11-5-7-13(8-6-11)28-10-12-3-1-2-4-15(12)20(26)27/h1-8,14H,9-10H2,(H,19,21)(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyXILIMABFMQTKBZ-CQSZACIVSA-N
XLogP1.37
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Bn-Pyr-Tyr(Bn(4-NO2))(Bn(4-NO2))-OH
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Ammonium 2-dodecanamido-3-(4-methoxy-3-nitrophenyl)propanoate
CID 16682307
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid (CID 45376911) is (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid is O=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is XILIMABFMQTKBZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N2O8/c21-16(18(24)25)19-14(17(22)23)9-11-5-7-13(8-6-11)28-10-12-3-1-2-4-15(12)20(26)27/h1-8,14H,9-10H2,(H,19,21)(H,22,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 388.33 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(2-nitrophenyl)methoxy]phenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45376911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).