(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate

C17H18N4O6-2 — CID 2041012

IUPAC(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
SMILESCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])n1nnc2ccccc2c1=O
InChIInChI=1S/C17H20N4O6/c1-9(2)14(15(24)18-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)19-20-21/h3-6,9,12,14H,7-8H2,1-2H3,(H,18,24)(H,22,23)(H,26,27)/p-2/t12-,14-/m0/s1
InChIKeyZHHACFJLJHWRSJ-JSGCOSHPSA-L
MW374.35 g/mol
LogP-2.25
Rot. Bonds8

About (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate

(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate (PubChem CID 2041012) has the molecular formula C17H18N4O6-2 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
PubChem CID2041012
Molecular FormulaC17H18N4O6-2
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
SMILESCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])n1nnc2ccccc2c1=O
InChIInChI=1S/C17H20N4O6/c1-9(2)14(15(24)18-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)19-20-21/h3-6,9,12,14H,7-8H2,1-2H3,(H,18,24)(H,22,23)(H,26,27)/p-2/t12-,14-/m0/s1
InChIKeyZHHACFJLJHWRSJ-JSGCOSHPSA-L
XLogP-2.25
TPSA157.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-2.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4901141
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 40921687
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-3-ylbutanamide
CID 4911365
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4974474
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 97266298
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 71705964
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 41091476
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
CID 4892290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate (CID 2041012) is (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate is CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])n1nnc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate?
The InChIKey is ZHHACFJLJHWRSJ-JSGCOSHPSA-L. The full InChI is InChI=1S/C17H20N4O6/c1-9(2)14(15(24)18-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)19-20-21/h3-6,9,12,14H,7-8H2,1-2H3,(H,18,24)(H,22,23)(H,26,27)/p-2/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate?
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate has a molecular weight of 374.35 g/mol, XLogP of -2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate is sourced from PubChem (CID 2041012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).