sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate

C20H22N5NaO6 — CID 70010574

IUPACsodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
SMILESO=C([O-])CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C20H23N5O6.Na/c26-18(9-5-11-22-17-8-3-4-10-21-17)23-13-19(27)24-15(12-20(28)29)14-6-1-2-7-16(14)25(30)31;/h1-4,6-8,10,15H,5,9,11-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29);/q;+1/p-1
InChIKeyAHDLDKXLMAPRTE-UHFFFAOYSA-M
MW451.42 g/mol
LogP-2.70
Rot. Bonds12

About sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate

sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (PubChem CID 70010574) has the molecular formula C20H22N5NaO6 and a molecular weight of 451.42 g/mol. Its IUPAC name is sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
PubChem CID70010574
Molecular FormulaC20H22N5NaO6
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Namesodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
SMILESO=C([O-])CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C20H23N5O6.Na/c26-18(9-5-11-22-17-8-3-4-10-21-17)23-13-19(27)24-15(12-20(28)29)14-6-1-2-7-16(14)25(30)31;/h1-4,6-8,10,15H,5,9,11-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29);/q;+1/p-1
InChIKeyAHDLDKXLMAPRTE-UHFFFAOYSA-M
XLogP-2.70
TPSA166.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 5-2.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
CID 173243035
methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 18518130
sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate
CID 70010998
sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70011858
3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70013074
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70012155
sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 173243725
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 18518066
CID 70012004
CID 70012004
4-(methylamino)-N-[4-(pyridin-2-ylamino)butyl]butanamide;dihydrochloride
CID 119874666
sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
CID 173242935

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The IUPAC name of sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (CID 70010574) is sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is O=C([O-])CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccccc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The InChIKey is AHDLDKXLMAPRTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N5O6.Na/c26-18(9-5-11-22-17-8-3-4-10-21-17)23-13-19(27)24-15(12-20(28)29)14-6-1-2-7-16(14)25(30)31;/h1-4,6-8,10,15H,5,9,11-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate has a molecular weight of 451.42 g/mol, XLogP of -2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 70010574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).