(2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C27H26N2O8 — CID 172916578

IUPAC(2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCO/N=C(\C(=O)N[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H26N2O8/c1-33-21-5-4-6-22(34-2)24(21)17-9-7-16(8-10-17)13-19(27(31)32)28-26(30)25(29-35-3)18-11-12-20-23(14-18)37-15-36-20/h4-12,14,19H,13,15H2,1-3H3,(H,28,30)(H,31,32)/b29-25-/t19-/m0/s1
InChIKeyLBYJQBUFLRCYBF-WIHWPTRJSA-N
MW506.51 g/mol
LogP3.26
Rot. Bonds10

About (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 172916578) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID172916578
Molecular FormulaC27H26N2O8
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Name(2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCO/N=C(\C(=O)N[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H26N2O8/c1-33-21-5-4-6-22(34-2)24(21)17-9-7-16(8-10-17)13-19(27(31)32)28-26(30)25(29-35-3)18-11-12-20-23(14-18)37-15-36-20/h4-12,14,19H,13,15H2,1-3H3,(H,28,30)(H,31,32)/b29-25-/t19-/m0/s1
InChIKeyLBYJQBUFLRCYBF-WIHWPTRJSA-N
XLogP3.26
TPSA124.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid
CID 143079617
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
CID 22898628
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid
CID 54317742
(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
CID 99796445
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid
CID 22952127
(2S)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 27026267
(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2186041
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 54208245
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 172916578) is (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is CO/N=C(\C(=O)N[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is LBYJQBUFLRCYBF-WIHWPTRJSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-33-21-5-4-6-22(34-2)24(21)17-9-7-16(8-10-17)13-19(27(31)32)28-26(30)25(29-35-3)18-11-12-20-23(14-18)37-15-36-20/h4-12,14,19H,13,15H2,1-3H3,(H,28,30)(H,31,32)/b29-25-/t19-/m0/s1.
What are the key properties of (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 506.51 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 172916578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).