(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid

C18H24N4O4 — CID 92815601

IUPAC(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C18H24N4O4/c1-12(2)16(18(25)26)19-15(23)10-4-3-7-11-22-17(24)13-8-5-6-9-14(13)20-21-22/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,19,23)(H,25,26)/t16-/m1/s1
InChIKeyFTPHUTZICKWCEF-MRXNPFEDSA-N
MW360.41 g/mol
LogP1.58
Rot. Bonds9

About (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid

(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid (PubChem CID 92815601) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
PubChem CID92815601
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C18H24N4O4/c1-12(2)16(18(25)26)19-15(23)10-4-3-7-11-22-17(24)13-8-5-6-9-14(13)20-21-22/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,19,23)(H,25,26)/t16-/m1/s1
InChIKeyFTPHUTZICKWCEF-MRXNPFEDSA-N
XLogP1.58
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 124844233
N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 91822380
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806
2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid
CID 4834295
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 91822050
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480
(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7741818
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 45493872
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71827903
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 71709335
(2R)-N,N,4-trimethyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]pentanamide
CID 51950558

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid (CID 92815601) is (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid is CC(C)[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid?
The InChIKey is FTPHUTZICKWCEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(2)16(18(25)26)19-15(23)10-4-3-7-11-22-17(24)13-8-5-6-9-14(13)20-21-22/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,19,23)(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid?
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid has a molecular weight of 360.41 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid is sourced from PubChem (CID 92815601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).