3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid

C18H25N3O6 — CID 146370179

IUPAC3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid
SMILESO=C(O)CCNC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C18H25N3O6/c22-15(20-14-8-4-3-5-9-14)10-6-1-2-7-11-16(23)21-27-18(26)19-13-12-17(24)25/h3-5,8-9H,1-2,6-7,10-13H2,(H,19,26)(H,20,22)(H,21,23)(H,24,25)
InChIKeyNPAYWYRSHJWOEU-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.20
Rot. Bonds11

About 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid

3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid (PubChem CID 146370179) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid
PubChem CID146370179
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid
SMILESO=C(O)CCNC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C18H25N3O6/c22-15(20-14-8-4-3-5-9-14)10-6-1-2-7-11-16(23)21-27-18(26)19-13-12-17(24)25/h3-5,8-9H,1-2,6-7,10-13H2,(H,19,26)(H,20,22)(H,21,23)(H,24,25)
InChIKeyNPAYWYRSHJWOEU-UHFFFAOYSA-N
XLogP2.20
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate
CID 66574923
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
[(8-anilino-8-oxooctanoyl)amino] 3-phenylpropanoate
CID 11589333
N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenyl-9-sulfanylnonanamide
CID 89127947
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
6-formamido-N-phenylhexanamide
CID 156509815
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
(6-anilino-6-oxohexyl) acetate
CID 154158064
N-phenylheptatetracontanamide
CID 150503307
7-bromo-N-phenylheptanamide
CID 11266084

Frequently Asked Questions

What is the IUPAC name of 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid (CID 146370179) is 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid is O=C(O)CCNC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1.
What is the InChIKey of 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid?
The InChIKey is NPAYWYRSHJWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c22-15(20-14-8-4-3-5-9-14)10-6-1-2-7-11-16(23)21-27-18(26)19-13-12-17(24)25/h3-5,8-9H,1-2,6-7,10-13H2,(H,19,26)(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid?
3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid has a molecular weight of 379.41 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146370179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).