CID 70551914

C15H19NNaO4 — CID 70551914

IUPAC—
SMILESCCOC(=O)C=C(C)NC(Cc1ccccc1)C(=O)O.[Na]
InChIInChI=1S/C15H19NO4.Na/c1-3-20-14(17)9-11(2)16-13(15(18)19)10-12-7-5-4-6-8-12;/h4-9,13,16H,3,10H2,1-2H3,(H,18,19);
InChIKeyHNSZOLJCTIJGQH-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.36
Rot. Bonds7

About CID 70551914

CID 70551914 (PubChem CID 70551914) has the molecular formula C15H19NNaO4 and a molecular weight of 300.31 g/mol.

Molecular Properties

Compound NameCID 70551914
PubChem CID70551914
Molecular FormulaC15H19NNaO4
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name—
SMILESCCOC(=O)C=C(C)NC(Cc1ccccc1)C(=O)O.[Na]
InChIInChI=1S/C15H19NO4.Na/c1-3-20-14(17)9-11(2)16-13(15(18)19)10-12-7-5-4-6-8-12;/h4-9,13,16H,3,10H2,1-2H3,(H,18,19);
InChIKeyHNSZOLJCTIJGQH-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (Z)-3-methyl-4-phenylbut-2-enoate
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(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 72712280
ethyl 3-benzyl-4-phenylbut-2-enoate
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sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid
CID 173434322
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
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ethyl (Z)-3,5-dimethyl-6-phenylhex-2-enoate
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CID 173434079
CID 173434079
(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate
CID 102593541

Frequently Asked Questions

What is the IUPAC name of CID 70551914?
The IUPAC name of CID 70551914 (CID 70551914) is not available.
What is the SMILES notation for CID 70551914?
The canonical SMILES for CID 70551914 is CCOC(=O)C=C(C)NC(Cc1ccccc1)C(=O)O.[Na].
What is the InChIKey of CID 70551914?
The InChIKey is HNSZOLJCTIJGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4.Na/c1-3-20-14(17)9-11(2)16-13(15(18)19)10-12-7-5-4-6-8-12;/h4-9,13,16H,3,10H2,1-2H3,(H,18,19);.
What are the key properties of CID 70551914?
CID 70551914 has a molecular weight of 300.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70551914 is sourced from PubChem (CID 70551914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).