3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid

C18H15N3O7 — CID 75112798

IUPAC3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)NC(Cc1ccc(OCc2ccc3nonc3c2)cc1)C(=O)O
InChIInChI=1S/C18H15N3O7/c22-16(18(25)26)19-15(17(23)24)7-10-1-4-12(5-2-10)27-9-11-3-6-13-14(8-11)21-28-20-13/h1-6,8,15H,7,9H2,(H,19,22)(H,23,24)(H,25,26)
InChIKeyLXCDRRVJIAPHOO-UHFFFAOYSA-N
MW385.33 g/mol
LogP1.00
Rot. Bonds7

About 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid

3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid (PubChem CID 75112798) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid
PubChem CID75112798
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)NC(Cc1ccc(OCc2ccc3nonc3c2)cc1)C(=O)O
InChIInChI=1S/C18H15N3O7/c22-16(18(25)26)19-15(17(23)24)7-10-1-4-12(5-2-10)27-9-11-3-6-13-14(8-11)21-28-20-13/h1-6,8,15H,7,9H2,(H,19,22)(H,23,24)(H,25,26)
InChIKeyLXCDRRVJIAPHOO-UHFFFAOYSA-N
XLogP1.00
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45376783
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
CID 56681515
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045
(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 45377462
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
CID 45376645
3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 75112507
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid (CID 75112798) is 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid is O=C(O)C(=O)NC(Cc1ccc(OCc2ccc3nonc3c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is LXCDRRVJIAPHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7/c22-16(18(25)26)19-15(17(23)24)7-10-1-4-12(5-2-10)27-9-11-3-6-13-14(8-11)21-28-20-13/h1-6,8,15H,7,9H2,(H,19,22)(H,23,24)(H,25,26).
What are the key properties of 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid?
3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 385.33 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 75112798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).