3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid

C20H23N5O6 — CID 10993678

IUPAC3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N5O6/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29)
InChIKeyLXRNNOYGXXYOIM-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.63
Rot. Bonds12

About 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid

3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid (PubChem CID 10993678) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
PubChem CID10993678
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N5O6/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29)
InChIKeyLXRNNOYGXXYOIM-UHFFFAOYSA-N
XLogP1.63
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid (CID 10993678) is 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?
The InChIKey is LXRNNOYGXXYOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?
3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 429.43 g/mol, XLogP of 1.63, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10993678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).