(2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid

C18H17NO6 — CID 44820611

IUPAC(2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H17NO6/c20-16(18(23)24)19-15(17(21)22)10-12-6-8-14(9-7-12)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyXBNMVIZFMMWMFD-OAHLLOKOSA-N
MW343.34 g/mol
LogP1.46
Rot. Bonds7

About (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid

(2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 44820611) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID44820611
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H17NO6/c20-16(18(23)24)19-15(17(21)22)10-12-6-8-14(9-7-12)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyXBNMVIZFMMWMFD-OAHLLOKOSA-N
XLogP1.46
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid (CID 44820611) is (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is XBNMVIZFMMWMFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17NO6/c20-16(18(23)24)19-15(17(21)22)10-12-6-8-14(9-7-12)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
(2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 343.34 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(oxaloamino)-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 44820611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).