2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid

C14H23N3O3 — CID 58823690

IUPAC2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid
SMILESNCCCCCNC(CC1=CC=CC(N=O)C1)C(=O)O
InChIInChI=1S/C14H23N3O3/c15-7-2-1-3-8-16-13(14(18)19)10-11-5-4-6-12(9-11)17-20/h4-6,12-13,16H,1-3,7-10,15H2,(H,18,19)
InChIKeyQYNFHEACLAZFOG-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.57
Rot. Bonds10

About 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid

2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid (PubChem CID 58823690) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid
PubChem CID58823690
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid
SMILESNCCCCCNC(CC1=CC=CC(N=O)C1)C(=O)O
InChIInChI=1S/C14H23N3O3/c15-7-2-1-3-8-16-13(14(18)19)10-11-5-4-6-12(9-11)17-20/h4-6,12-13,16H,1-3,7-10,15H2,(H,18,19)
InChIKeyQYNFHEACLAZFOG-UHFFFAOYSA-N
XLogP1.57
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid?
The IUPAC name of 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid (CID 58823690) is 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid?
The canonical SMILES for 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid is NCCCCCNC(CC1=CC=CC(N=O)C1)C(=O)O.
What is the InChIKey of 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid?
The InChIKey is QYNFHEACLAZFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c15-7-2-1-3-8-16-13(14(18)19)10-11-5-4-6-12(9-11)17-20/h4-6,12-13,16H,1-3,7-10,15H2,(H,18,19).
What are the key properties of 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid?
2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopentylamino)-3-(5-nitrosocyclohexa-1,3-dien-1-yl)propanoic acid is sourced from PubChem (CID 58823690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).