3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid

C25H23N3O4 — CID 166587990

IUPAC3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid
SMILESNc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCCC(=O)O)cc1C2=O
InChIInChI=1S/C25H23N3O4/c26-21-3-1-2-4-22(21)28-18-9-10-19-16(13-18)7-5-15-6-8-17(14-20(15)24(19)31)25(32)27-12-11-23(29)30/h1-4,6,8-10,13-14,28H,5,7,11-12,26H2,(H,27,32)(H,29,30)
InChIKeyYJOMJKSEUJYXAW-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.55
Rot. Bonds6

About 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid

3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid (PubChem CID 166587990) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid
PubChem CID166587990
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid
SMILESNc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCCC(=O)O)cc1C2=O
InChIInChI=1S/C25H23N3O4/c26-21-3-1-2-4-22(21)28-18-9-10-19-16(13-18)7-5-15-6-8-17(14-20(15)24(19)31)25(32)27-12-11-23(29)30/h1-4,6,8-10,13-14,28H,5,7,11-12,26H2,(H,27,32)(H,29,30)
InChIKeyYJOMJKSEUJYXAW-UHFFFAOYSA-N
XLogP3.55
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid (CID 166587990) is 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid is Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCCC(=O)O)cc1C2=O.
What is the InChIKey of 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid?
The InChIKey is YJOMJKSEUJYXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c26-21-3-1-2-4-22(21)28-18-9-10-19-16(13-18)7-5-15-6-8-17(14-20(15)24(19)31)25(32)27-12-11-23(29)30/h1-4,6,8-10,13-14,28H,5,7,11-12,26H2,(H,27,32)(H,29,30).
What are the key properties of 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid?
3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid has a molecular weight of 429.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 166587990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).