(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one

C24H30N4O8 — CID 131721856

IUPAC(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)N[C@H](C(=O)O)C(C)C)c1.O=c1c2ccccc2nnn1O
InChIInChI=1S/C17H25NO6.C7H5N3O2/c1-10(2)14(15(19)20)18-16(21)24-17(3,4)11-7-12(22-5)9-13(8-11)23-6;11-7-5-3-1-2-4-6(5)8-9-10(7)12/h7-10,14H,1-6H3,(H,18,21)(H,19,20);1-4,12H/t14-;/m0./s1
InChIKeyHWXMVVCZRHOMIY-UQKRIMTDSA-N
MW502.52 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one

(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one (PubChem CID 131721856) has the molecular formula C24H30N4O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one
PubChem CID131721856
Molecular FormulaC24H30N4O8
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)N[C@H](C(=O)O)C(C)C)c1.O=c1c2ccccc2nnn1O
InChIInChI=1S/C17H25NO6.C7H5N3O2/c1-10(2)14(15(19)20)18-16(21)24-17(3,4)11-7-12(22-5)9-13(8-11)23-6;11-7-5-3-1-2-4-6(5)8-9-10(7)12/h7-10,14H,1-6H3,(H,18,21)(H,19,20);1-4,12H/t14-;/m0./s1
InChIKeyHWXMVVCZRHOMIY-UQKRIMTDSA-N
XLogP2.80
TPSA162.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one?
The IUPAC name of (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one (CID 131721856) is (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one.
What is the SMILES notation for (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one?
The canonical SMILES for (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one is COc1cc(OC)cc(C(C)(C)OC(=O)N[C@H](C(=O)O)C(C)C)c1.O=c1c2ccccc2nnn1O.
What is the InChIKey of (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one?
The InChIKey is HWXMVVCZRHOMIY-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H25NO6.C7H5N3O2/c1-10(2)14(15(19)20)18-16(21)24-17(3,4)11-7-12(22-5)9-13(8-11)23-6;11-7-5-3-1-2-4-6(5)8-9-10(7)12/h7-10,14H,1-6H3,(H,18,21)(H,19,20);1-4,12H/t14-;/m0./s1.
What are the key properties of (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one?
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one has a molecular weight of 502.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 131721856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).