3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate

C14H24N2O9 — CID 87087096

IUPAC3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate
SMILESCCOC(=O)N(C=C(C)C(=O)O)C=C(C)C(=O)O.CCOC(N)=O.O
InChIInChI=1S/C11H15NO6.C3H7NO2.H2O/c1-4-18-11(17)12(5-7(2)9(13)14)6-8(3)10(15)16;1-2-6-3(4)5;/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16);2H2,1H3,(H2,4,5);1H2
InChIKeyPTUPRPNRASYOEK-UHFFFAOYSA-N
MW364.35 g/mol
LogP0.70
Rot. Bonds6

About 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate

3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate (PubChem CID 87087096) has the molecular formula C14H24N2O9 and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate.

Molecular Properties

Compound Name3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate
PubChem CID87087096
Molecular FormulaC14H24N2O9
Molecular Weight364.35 g/mol
Exact Mass364.15
IUPAC Name3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate
SMILESCCOC(=O)N(C=C(C)C(=O)O)C=C(C)C(=O)O.CCOC(N)=O.O
InChIInChI=1S/C11H15NO6.C3H7NO2.H2O/c1-4-18-11(17)12(5-7(2)9(13)14)6-8(3)10(15)16;1-2-6-3(4)5;/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16);2H2,1H3,(H2,4,5);1H2
InChIKeyPTUPRPNRASYOEK-UHFFFAOYSA-N
XLogP0.70
TPSA187.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl carbamate;(E)-2-methylbut-2-enoic acid
CID 22492613
acetic acid;ethyl carbamate
CID 157349378
CID 173388727
CID 173388727
ethyl carbamate
CID 158786750
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847
ethyl carbamate;platinum
CID 174699937
ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)
CID 175878324
carbonothioic O,S-acid;ethyl carbamate
CID 87891814
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
ethyl carbamate;propanoic acid
CID 158069728
acetaldehyde;ethyl carbamate
CID 23340289

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate?
The IUPAC name of 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate (CID 87087096) is 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate.
What is the SMILES notation for 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate?
The canonical SMILES for 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate is CCOC(=O)N(C=C(C)C(=O)O)C=C(C)C(=O)O.CCOC(N)=O.O.
What is the InChIKey of 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate?
The InChIKey is PTUPRPNRASYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6.C3H7NO2.H2O/c1-4-18-11(17)12(5-7(2)9(13)14)6-8(3)10(15)16;1-2-6-3(4)5;/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16);2H2,1H3,(H2,4,5);1H2.
What are the key properties of 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate?
3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate has a molecular weight of 364.35 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid;ethyl carbamate;hydrate is sourced from PubChem (CID 87087096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).