(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid

C20H26N4O4 — CID 7741818

IUPAC(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1)C(=O)O
InChIInChI=1S/C20H26N4O4/c1-12(2)17(20(27)28)21-18(25)14-9-7-13(8-10-14)11-24-19(26)15-5-3-4-6-16(15)22-23-24/h3-6,12-14,17H,7-11H2,1-2H3,(H,21,25)(H,27,28)/t13?,14?,17-/m0/s1
InChIKeyPDXIKLQSGYCWBV-KVULBXGLSA-N
MW386.45 g/mol
LogP1.82
Rot. Bonds6

About (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 7741818) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
PubChem CID7741818
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1)C(=O)O
InChIInChI=1S/C20H26N4O4/c1-12(2)17(20(27)28)21-18(25)14-9-7-13(8-10-14)11-24-19(26)15-5-3-4-6-16(15)22-23-24/h3-6,12-14,17H,7-11H2,1-2H3,(H,21,25)(H,27,28)/t13?,14?,17-/m0/s1
InChIKeyPDXIKLQSGYCWBV-KVULBXGLSA-N
XLogP1.82
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4905241
N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4903518
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
CID 95791854
N-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclobutanecarboxamide
CID 16671373
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 92815601
2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 46924663
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
N-[(2S)-1-(benzotriazol-1-yl)propan-2-yl]cyclopropanecarboxamide
CID 16671536
3-[[4-(2-phenylmorpholine-4-carbonyl)cyclohexyl]methyl]-1,2,3-benzotriazin-4-one
CID 42653631
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7660498
2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 63074080

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid (CID 7741818) is (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is PDXIKLQSGYCWBV-KVULBXGLSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)17(20(27)28)21-18(25)14-9-7-13(8-10-14)11-24-19(26)15-5-3-4-6-16(15)22-23-24/h3-6,12-14,17H,7-11H2,1-2H3,(H,21,25)(H,27,28)/t13?,14?,17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 386.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 7741818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).