(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate

C11H16NO7- — CID 6995913

IUPAC(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
SMILESCCOC(=O)C(/C=N/[C@H](CO)C(=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO7/c1-3-18-10(16)7(11(17)19-4-2)5-12-8(6-13)9(14)15/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)/p-1/b12-5+/t8-/m1/s1
InChIKeyIYZVKMOCHZKETJ-HRRMIQFSSA-M
MW274.25 g/mol
LogP-2.09
Rot. Bonds8

About (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate

(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate (PubChem CID 6995913) has the molecular formula C11H16NO7- and a molecular weight of 274.25 g/mol. Its IUPAC name is (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Name(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
PubChem CID6995913
Molecular FormulaC11H16NO7-
Molecular Weight274.25 g/mol
Exact Mass274.09
IUPAC Name(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
SMILESCCOC(=O)C(/C=N/[C@H](CO)C(=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO7/c1-3-18-10(16)7(11(17)19-4-2)5-12-8(6-13)9(14)15/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)/p-1/b12-5+/t8-/m1/s1
InChIKeyIYZVKMOCHZKETJ-HRRMIQFSSA-M
XLogP-2.09
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-2.09
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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Related Compounds

N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
N-Carbethoxymethyliminomethylylmalonic acid dimethyl ester
CID 574937
Diethyl 2-(cyclopropyliminomethyl)propanedioate
CID 54266954
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate
CID 6995909
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid
CID 6995910
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
CID 6995911
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
CID 6995912
(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
CID 6995914
3-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid
CID 6995916
(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoate
CID 6999583
(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid
CID 6999584

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate?
The IUPAC name of (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate (CID 6995913) is (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate.
What is the SMILES notation for (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate?
The canonical SMILES for (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate is CCOC(=O)C(/C=N/[C@H](CO)C(=O)[O-])C(=O)OCC.
What is the InChIKey of (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate?
The InChIKey is IYZVKMOCHZKETJ-HRRMIQFSSA-M. The full InChI is InChI=1S/C11H17NO7/c1-3-18-10(16)7(11(17)19-4-2)5-12-8(6-13)9(14)15/h5,7-8,13H,3-4,6H2,1-2H3,(H,14,15)/p-1/b12-5+/t8-/m1/s1.
What are the key properties of (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate?
(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate has a molecular weight of 274.25 g/mol, XLogP of -2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate is sourced from PubChem (CID 6995913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).