(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid

C16H17NO6 — CID 6946889

IUPAC(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
SMILESCC1(C)OC(=O)C(/C=N/[C@H](Cc2ccccc2)C(=O)O)C(=O)O1
InChIInChI=1S/C16H17NO6/c1-16(2)22-14(20)11(15(21)23-16)9-17-12(13(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,18,19)/b17-9+/t12-/m1/s1
InChIKeyPKYKZEFBLAZVKB-UDPFGDFPSA-N
MW319.31 g/mol
LogP1.21
Rot. Bonds5

About (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid

(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid (PubChem CID 6946889) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
PubChem CID6946889
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
SMILESCC1(C)OC(=O)C(/C=N/[C@H](Cc2ccccc2)C(=O)O)C(=O)O1
InChIInChI=1S/C16H17NO6/c1-16(2)22-14(20)11(15(21)23-16)9-17-12(13(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,18,19)/b17-9+/t12-/m1/s1
InChIKeyPKYKZEFBLAZVKB-UDPFGDFPSA-N
XLogP1.21
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate
CID 6946886
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate
CID 7113663
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate
CID 57049362
3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid
CID 69143838
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073
2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
CID 146437179
(2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid
CID 155289185

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid (CID 6946889) is (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid is CC1(C)OC(=O)C(/C=N/[C@H](Cc2ccccc2)C(=O)O)C(=O)O1.
What is the InChIKey of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid?
The InChIKey is PKYKZEFBLAZVKB-UDPFGDFPSA-N. The full InChI is InChI=1S/C16H17NO6/c1-16(2)22-14(20)11(15(21)23-16)9-17-12(13(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,18,19)/b17-9+/t12-/m1/s1.
What are the key properties of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid?
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid has a molecular weight of 319.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 6946889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).