(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide

C13H17ClN6O — CID 61178741

IUPAC(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cc(-n2cnnn2)ccc1Cl
InChIInChI=1S/C13H17ClN6O/c1-13(2,3)11(15)12(21)17-10-6-8(4-5-9(10)14)20-7-16-18-19-20/h4-7,11H,15H2,1-3H3,(H,17,21)/t11-/m1/s1
InChIKeyYOLBLKQVUFPDBZ-LLVKDONJSA-N
MW308.77 g/mol
LogP1.63
Rot. Bonds3

About (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide (PubChem CID 61178741) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide
PubChem CID61178741
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cc(-n2cnnn2)ccc1Cl
InChIInChI=1S/C13H17ClN6O/c1-13(2,3)11(15)12(21)17-10-6-8(4-5-9(10)14)20-7-16-18-19-20/h4-7,11H,15H2,1-3H3,(H,17,21)/t11-/m1/s1
InChIKeyYOLBLKQVUFPDBZ-LLVKDONJSA-N
XLogP1.63
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide
CID 61178561
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-2,2-difluoroacetamide
CID 103514936
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79196426
3-chloro-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
CID 63679222
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide
CID 61154980
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbenzamide
CID 50776835
N-[2-chloro-5-(tetrazol-1-yl)phenyl]benzamide
CID 45492656
2-chloro-N-(3-methylbutan-2-yl)-5-(tetrazol-1-yl)aniline
CID 43698130
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838819
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-(2-methylpropoxy)propanamide
CID 60581267
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2669049
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-2-[[2-(2-methylpropyl)phenyl]methylsulfanyl]acetamide
CID 167981321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide (CID 61178741) is (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1cc(-n2cnnn2)ccc1Cl.
What is the InChIKey of (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is YOLBLKQVUFPDBZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-13(2,3)11(15)12(21)17-10-6-8(4-5-9(10)14)20-7-16-18-19-20/h4-7,11H,15H2,1-3H3,(H,17,21)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 308.77 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 61178741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).