2-(3,5-diaminobenzoyl)oxypentanoic acid

C12H16N2O4 — CID 83048881

IUPAC2-(3,5-diaminobenzoyl)oxypentanoic acid
SMILESCCCC(OC(=O)c1cc(N)cc(N)c1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-3-10(11(15)16)18-12(17)7-4-8(13)6-9(14)5-7/h4-6,10H,2-3,13-14H2,1H3,(H,15,16)
InChIKeyNBDLXOAMDJNDSH-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.26
Rot. Bonds5

About 2-(3,5-diaminobenzoyl)oxypentanoic acid

2-(3,5-diaminobenzoyl)oxypentanoic acid (PubChem CID 83048881) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(3,5-diaminobenzoyl)oxypentanoic acid.

Molecular Properties

Compound Name2-(3,5-diaminobenzoyl)oxypentanoic acid
PubChem CID83048881
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(3,5-diaminobenzoyl)oxypentanoic acid
SMILESCCCC(OC(=O)c1cc(N)cc(N)c1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-3-10(11(15)16)18-12(17)7-4-8(13)6-9(14)5-7/h4-6,10H,2-3,13-14H2,1H3,(H,15,16)
InChIKeyNBDLXOAMDJNDSH-UHFFFAOYSA-N
XLogP1.26
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
2-(4-amino-2-fluorobenzoyl)oxypentanoic acid
CID 83048771
2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
CID 102706169
1-fluorodecyl 3,5-diaminobenzoate
CID 139697706
2-(benzenecarbonothioyloxy)pentanoic acid
CID 174841835
2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
CID 20593255
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
2-ethylbutyl 3,5-diaminobenzoate
CID 82929650
(2R)-2-(2,2-diphenylacetyl)oxypentanoic acid
CID 66664989
2-[3-(4-aminophenoxy)propanoyloxy]pentanoic acid
CID 83050258
decyl 3,5-diaminobenzoate
CID 22501528
benzhydryl 3,5-diaminobenzoate
CID 102404480

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diaminobenzoyl)oxypentanoic acid?
The IUPAC name of 2-(3,5-diaminobenzoyl)oxypentanoic acid (CID 83048881) is 2-(3,5-diaminobenzoyl)oxypentanoic acid.
What is the SMILES notation for 2-(3,5-diaminobenzoyl)oxypentanoic acid?
The canonical SMILES for 2-(3,5-diaminobenzoyl)oxypentanoic acid is CCCC(OC(=O)c1cc(N)cc(N)c1)C(=O)O.
What is the InChIKey of 2-(3,5-diaminobenzoyl)oxypentanoic acid?
The InChIKey is NBDLXOAMDJNDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-3-10(11(15)16)18-12(17)7-4-8(13)6-9(14)5-7/h4-6,10H,2-3,13-14H2,1H3,(H,15,16).
What are the key properties of 2-(3,5-diaminobenzoyl)oxypentanoic acid?
2-(3,5-diaminobenzoyl)oxypentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diaminobenzoyl)oxypentanoic acid is sourced from PubChem (CID 83048881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).