(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid

C11H17NO7 — CID 6995912

IUPAC(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
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)/b12-5+/t8-/m0/s1
InChIKeyIYZVKMOCHZKETJ-QOMRTYFESA-N
MW275.26 g/mol
LogP-0.75
Rot. Bonds8

About (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid

(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid (PubChem CID 6995912) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
PubChem CID6995912
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
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)/b12-5+/t8-/m0/s1
InChIKeyIYZVKMOCHZKETJ-QOMRTYFESA-N
XLogP-0.75
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
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

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
(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
CID 6995913
(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 (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid (CID 6995912) is (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid is CCOC(=O)C(/C=N/[C@@H](CO)C(=O)O)C(=O)OCC.
What is the InChIKey of (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid?
The InChIKey is IYZVKMOCHZKETJ-QOMRTYFESA-N. 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)/b12-5+/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid?
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid has a molecular weight of 275.26 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 6995912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).