(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid

C14H16N4O4 — CID 6356856

IUPAC(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H16N4O4/c1-9(14(21)22)15-12(19)7-4-8-18-13(20)10-5-2-3-6-11(10)16-17-18/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,19)(H,21,22)/t9-/m0/s1
InChIKeyLXKDVNSQOHCDTC-VIFPVBQESA-N
MW304.31 g/mol
LogP0.16
Rot. Bonds6

About (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid

(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid (PubChem CID 6356856) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
PubChem CID6356856
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H16N4O4/c1-9(14(21)22)15-12(19)7-4-8-18-13(20)10-5-2-3-6-11(10)16-17-18/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,19)(H,21,22)/t9-/m0/s1
InChIKeyLXKDVNSQOHCDTC-VIFPVBQESA-N
XLogP0.16
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 124844233
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 92815601
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 91822050
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-pyrrol-1-ylethyl)butanamide
CID 56761021
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
N-(furan-2-ylmethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 5045478
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 45491632
N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 91822380
(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 (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid (CID 6356856) is (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid is C[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid?
The InChIKey is LXKDVNSQOHCDTC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N4O4/c1-9(14(21)22)15-12(19)7-4-8-18-13(20)10-5-2-3-6-11(10)16-17-18/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,19)(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid?
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid has a molecular weight of 304.31 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 6356856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).