(2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide

C12H17N5O — CID 119706416

IUPAC(2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C12H17N5O/c1-12(2,3)10(13)11(18)14-7-4-5-8-9(6-7)16-17-15-8/h4-6,10H,13H2,1-3H3,(H,14,18)(H,15,16,17)/t10-/m1/s1
InChIKeyZXIMMXYMWJBUGK-SNVBAGLBSA-N
MW247.30 g/mol
LogP1.27
Rot. Bonds2

About (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide (PubChem CID 119706416) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide
PubChem CID119706416
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name(2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C12H17N5O/c1-12(2,3)10(13)11(18)14-7-4-5-8-9(6-7)16-17-15-8/h4-6,10H,13H2,1-3H3,(H,14,18)(H,15,16,17)/t10-/m1/s1
InChIKeyZXIMMXYMWJBUGK-SNVBAGLBSA-N
XLogP1.27
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3,3-dimethyl-N-quinoxalin-6-ylbutanamide
CID 103929010
2-amino-N-(2H-benzotriazol-5-yl)pentanamide;hydrochloride
CID 119280138
2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
CID 175833956
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825
(2R)-2-amino-3,3-dimethyl-N-(2-methyl-4-pyridinyl)butanamide
CID 103930161
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
2-amino-N-[3-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76888107
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3,3-dimethylbutanamide
CID 61178466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide (CID 119706416) is (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc2n[nH]nc2c1.
What is the InChIKey of (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide?
The InChIKey is ZXIMMXYMWJBUGK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N5O/c1-12(2,3)10(13)11(18)14-7-4-5-8-9(6-7)16-17-15-8/h4-6,10H,13H2,1-3H3,(H,14,18)(H,15,16,17)/t10-/m1/s1.
What are the key properties of (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide has a molecular weight of 247.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2H-benzotriazol-5-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 119706416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).