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

C10H12NO7- — CID 6999583

IUPAC(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate
SMILESCC1(C)OC(=O)C(/C=N/[C@@H](CO)C(=O)[O-])C(=O)O1
InChIInChI=1S/C10H13NO7/c1-10(2)17-8(15)5(9(16)18-10)3-11-6(4-12)7(13)14/h3,5-6,12H,4H2,1-2H3,(H,13,14)/p-1/b11-3+/t6-/m0/s1
InChIKeyCUURPUNEQZLVKO-QOCPSLBZSA-M
MW258.21 g/mol
LogP-2.38
Rot. Bonds4

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

(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate (PubChem CID 6999583) has the molecular formula C10H12NO7- and a molecular weight of 258.21 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate
PubChem CID6999583
Molecular FormulaC10H12NO7-
Molecular Weight258.21 g/mol
Exact Mass258.06
IUPAC Name(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate
SMILESCC1(C)OC(=O)C(/C=N/[C@@H](CO)C(=O)[O-])C(=O)O1
InChIInChI=1S/C10H13NO7/c1-10(2)17-8(15)5(9(16)18-10)3-11-6(4-12)7(13)14/h3,5-6,12H,4H2,1-2H3,(H,13,14)/p-1/b11-3+/t6-/m0/s1
InChIKeyCUURPUNEQZLVKO-QOCPSLBZSA-M
XLogP-2.38
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate?
The IUPAC name of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate (CID 6999583) is (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate.
What is the SMILES notation for (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate?
The canonical SMILES for (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate is CC1(C)OC(=O)C(/C=N/[C@@H](CO)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-hydroxypropanoate?
The InChIKey is CUURPUNEQZLVKO-QOCPSLBZSA-M. The full InChI is InChI=1S/C10H13NO7/c1-10(2)17-8(15)5(9(16)18-10)3-11-6(4-12)7(13)14/h3,5-6,12H,4H2,1-2H3,(H,13,14)/p-1/b11-3+/t6-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate?
(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate has a molecular weight of 258.21 g/mol, XLogP of -2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-hydroxypropanoate is sourced from PubChem (CID 6999583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).