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

C19H18N4O4 — CID 8885000

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)OCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C19H18N4O4/c1-12-6-5-7-14(10-12)17(24)20-13(2)19(26)27-11-23-18(25)15-8-3-4-9-16(15)21-22-23/h3-10,13H,11H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyPRXPKLBFONVATB-ZDUSSCGKSA-N
MW366.38 g/mol
LogP1.42
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8885000) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8885000
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)OCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C19H18N4O4/c1-12-6-5-7-14(10-12)17(24)20-13(2)19(26)27-11-23-18(25)15-8-3-4-9-16(15)21-22-23/h3-10,13H,11H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyPRXPKLBFONVATB-ZDUSSCGKSA-N
XLogP1.42
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847816
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2126269
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 4040828
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 4816410
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 3334994
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 46641533
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879254

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8885000) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@@H](C)C(=O)OCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is PRXPKLBFONVATB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-6-5-7-14(10-12)17(24)20-13(2)19(26)27-11-23-18(25)15-8-3-4-9-16(15)21-22-23/h3-10,13H,11H2,1-2H3,(H,20,24)/t13-/m0/s1.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 366.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8885000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).