(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate

C16H16NO6- — CID 6946886

IUPAC(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate
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)/p-1/b17-9+/t12-/m0/s1
InChIKeyPKYKZEFBLAZVKB-UWONZBIMSA-M
MW318.31 g/mol
LogP-0.13
Rot. Bonds5

About (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate

(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate (PubChem CID 6946886) has the molecular formula C16H16NO6- and a molecular weight of 318.31 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate
PubChem CID6946886
Molecular FormulaC16H16NO6-
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Name(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate
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)/p-1/b17-9+/t12-/m0/s1
InChIKeyPKYKZEFBLAZVKB-UWONZBIMSA-M
XLogP-0.13
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
CID 6946889
(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate
CID 7113663
2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate
CID 57049362
potassium (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3-phenylpropanoate
CID 127037387
(2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate
CID 136726613
(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
CID 6973613
prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 67987694
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
CID 21117113
methyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-2-methoxybenzoate
CID 91226847
disodium;2-benzylpropanedioate
CID 141289309
2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
CID 11780245
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate (CID 6946886) is (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate is CC1(C)OC(=O)C(/C=N/[C@@H](Cc2ccccc2)C(=O)[O-])C(=O)O1.
What is the InChIKey of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate?
The InChIKey is PKYKZEFBLAZVKB-UWONZBIMSA-M. 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)/p-1/b17-9+/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate?
(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate has a molecular weight of 318.31 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 6946886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).