sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid

C15H21N2NaO4 — CID 173434322

IUPACsodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid
SMILESC/C(=C\C(=O)NCCO)N[C@@H](Cc1ccccc1)C(=O)O.[H-].[Na+]
InChIInChI=1S/C15H20N2O4.Na.H/c1-11(9-14(19)16-7-8-18)17-13(15(20)21)10-12-5-3-2-4-6-12;;/h2-6,9,13,17-18H,7-8,10H2,1H3,(H,16,19)(H,20,21);;/q;+1;-1/b11-9+;;/t13-;;/m0../s1
InChIKeyFGBMPSVCNTVBMX-CXSLHNESSA-N
MW316.33 g/mol
LogP-2.60
Rot. Bonds8

About sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid

sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 173434322) has the molecular formula C15H21N2NaO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Namesodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid
PubChem CID173434322
Molecular FormulaC15H21N2NaO4
Molecular Weight316.33 g/mol
Exact Mass316.14
IUPAC Namesodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid
SMILESC/C(=C\C(=O)NCCO)N[C@@H](Cc1ccccc1)C(=O)O.[H-].[Na+]
InChIInChI=1S/C15H20N2O4.Na.H/c1-11(9-14(19)16-7-8-18)17-13(15(20)21)10-12-5-3-2-4-6-12;;/h2-6,9,13,17-18H,7-8,10H2,1H3,(H,16,19)(H,20,21);;/q;+1;-1/b11-9+;;/t13-;;/m0../s1
InChIKeyFGBMPSVCNTVBMX-CXSLHNESSA-N
XLogP-2.60
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-2.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 70551914
CID 70551914
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CID 11687575
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CID 13265658
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
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CID 11118012
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
CID 106437205
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid (CID 173434322) is sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid is C/C(=C\C(=O)NCCO)N[C@@H](Cc1ccccc1)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is FGBMPSVCNTVBMX-CXSLHNESSA-N. The full InChI is InChI=1S/C15H20N2O4.Na.H/c1-11(9-14(19)16-7-8-18)17-13(15(20)21)10-12-5-3-2-4-6-12;;/h2-6,9,13,17-18H,7-8,10H2,1H3,(H,16,19)(H,20,21);;/q;+1;-1/b11-9+;;/t13-;;/m0../s1.
What are the key properties of sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid?
sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 316.33 g/mol, XLogP of -2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2S)-2-[[(E)-4-(2-hydroxyethylamino)-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 173434322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).