4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid

C14H18N4O3 — CID 60825852

IUPAC4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H18N4O3/c1-9(2)18(7-3-4-13(19)20)14(21)10-5-6-11-12(8-10)16-17-15-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H,15,16,17)
InChIKeyWPJKXCUTIKSOBT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.67
Rot. Bonds6

About 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid

4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid (PubChem CID 60825852) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
PubChem CID60825852
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H18N4O3/c1-9(2)18(7-3-4-13(19)20)14(21)10-5-6-11-12(8-10)16-17-15-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H,15,16,17)
InChIKeyWPJKXCUTIKSOBT-UHFFFAOYSA-N
XLogP1.67
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxypropyl)-N-propan-2-yl-2H-benzotriazole-5-carboxamide
CID 54916380
4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60827417
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
3-[propan-2-yl(quinoxaline-6-carbonyl)amino]propanoic acid
CID 62849526
4-[(2-oxo-1H-pyridine-4-carbonyl)-propan-2-ylamino]butanoic acid
CID 114039642
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid
CID 62626737
N-(3-aminopropyl)-N-propan-2-ylquinoxaline-6-carboxamide
CID 62850042
4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 60826579

Frequently Asked Questions

What is the IUPAC name of 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid (CID 60825852) is 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid?
The InChIKey is WPJKXCUTIKSOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(2)18(7-3-4-13(19)20)14(21)10-5-6-11-12(8-10)16-17-15-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H,15,16,17).
What are the key properties of 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid?
4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60825852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).