disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate

C15H15NNa2O5 — CID 59706498

IUPACdisodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate
SMILESCC(C)/C(C(=O)[O-])=C(\Cc1ccc(C(N)=O)cc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C15H17NO5.2Na/c1-8(2)12(15(20)21)11(14(18)19)7-9-3-5-10(6-4-9)13(16)17;;/h3-6,8H,7H2,1-2H3,(H2,16,17)(H,18,19)(H,20,21);;/q;2*+1/p-2/b12-11-;;
InChIKeyAGPIDUROJVQOSK-IPEZHVIRSA-L
MW335.27 g/mol
LogP-7.21
Rot. Bonds6

About disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate

disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate (PubChem CID 59706498) has the molecular formula C15H15NNa2O5 and a molecular weight of 335.27 g/mol. Its IUPAC name is disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate
PubChem CID59706498
Molecular FormulaC15H15NNa2O5
Molecular Weight335.27 g/mol
Exact Mass335.07
IUPAC Namedisodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate
SMILESCC(C)/C(C(=O)[O-])=C(\Cc1ccc(C(N)=O)cc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C15H17NO5.2Na/c1-8(2)12(15(20)21)11(14(18)19)7-9-3-5-10(6-4-9)13(16)17;;/h3-6,8H,7H2,1-2H3,(H2,16,17)(H,18,19)(H,20,21);;/q;2*+1/p-2/b12-11-;;
InChIKeyAGPIDUROJVQOSK-IPEZHVIRSA-L
XLogP-7.21
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 5-7.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate
CID 73230716
(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804271
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
4-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 11673420
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide
CID 166868032
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
4-(3-methylpentan-2-yl)benzamide
CID 126657369

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate?
The IUPAC name of disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate (CID 59706498) is disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate is CC(C)/C(C(=O)[O-])=C(\Cc1ccc(C(N)=O)cc1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate?
The InChIKey is AGPIDUROJVQOSK-IPEZHVIRSA-L. The full InChI is InChI=1S/C15H17NO5.2Na/c1-8(2)12(15(20)21)11(14(18)19)7-9-3-5-10(6-4-9)13(16)17;;/h3-6,8H,7H2,1-2H3,(H2,16,17)(H,18,19)(H,20,21);;/q;2*+1/p-2/b12-11-;;.
What are the key properties of disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate?
disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate has a molecular weight of 335.27 g/mol, XLogP of -7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 59706498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).