2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid

C18H15N3O5 — CID 88524829

IUPAC2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid
SMILESC#CCNN(C(=O)c1ccccc1)C(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5/c1-2-11-19-20(17(22)13-7-4-3-5-8-13)16(18(23)24)14-9-6-10-15(12-14)21(25)26/h1,3-10,12,16,19H,11H2,(H,23,24)
InChIKeyHOEICYHUEVUWFS-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.00
Rot. Bonds7

About 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid

2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid (PubChem CID 88524829) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid
PubChem CID88524829
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid
SMILESC#CCNN(C(=O)c1ccccc1)C(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5/c1-2-11-19-20(17(22)13-7-4-3-5-8-13)16(18(23)24)14-9-6-10-15(12-14)21(25)26/h1,3-10,12,16,19H,11H2,(H,23,24)
InChIKeyHOEICYHUEVUWFS-UHFFFAOYSA-N
XLogP2.00
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821
2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
CID 84747838
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
2-(3-nitrophenyl)-N-prop-2-ynylacetamide
CID 115649182
2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
CID 55070949
2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
CID 84747297
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid?
The IUPAC name of 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid (CID 88524829) is 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid?
The canonical SMILES for 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid is C#CCNN(C(=O)c1ccccc1)C(C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid?
The InChIKey is HOEICYHUEVUWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-2-11-19-20(17(22)13-7-4-3-5-8-13)16(18(23)24)14-9-6-10-15(12-14)21(25)26/h1,3-10,12,16,19H,11H2,(H,23,24).
What are the key properties of 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid?
2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid has a molecular weight of 353.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid is sourced from PubChem (CID 88524829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).