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

C12H15ClN6O — CID 61178561

IUPAC(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cc(-n2cnnn2)ccc1Cl
InChIInChI=1S/C12H15ClN6O/c1-7(2)11(14)12(20)16-10-5-8(3-4-9(10)13)19-6-15-17-18-19/h3-7,11H,14H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyQNJFREICRGQUTD-NSHDSACASA-N
MW294.75 g/mol
LogP1.24
Rot. Bonds4

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

(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide (PubChem CID 61178561) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide
PubChem CID61178561
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cc(-n2cnnn2)ccc1Cl
InChIInChI=1S/C12H15ClN6O/c1-7(2)11(14)12(20)16-10-5-8(3-4-9(10)13)19-6-15-17-18-19/h3-7,11H,14H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyQNJFREICRGQUTD-NSHDSACASA-N
XLogP1.24
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 51.24
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]-3,3-dimethylbutanamide
CID 61178741
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
(2S)-2-amino-3-methyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 61259268
2-chloro-N-(3-methylbutan-2-yl)-5-(tetrazol-1-yl)aniline
CID 43698130
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbenzamide
CID 50776835
N-[2-chloro-5-(tetrazol-1-yl)phenyl]benzamide
CID 45492656
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838819
3-chloro-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
CID 63679222
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-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide (CID 61178561) is (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide is CC(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-methylbutanamide?
The InChIKey is QNJFREICRGQUTD-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-7(2)11(14)12(20)16-10-5-8(3-4-9(10)13)19-6-15-17-18-19/h3-7,11H,14H2,1-2H3,(H,16,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 294.75 g/mol, XLogP of 1.24, 4 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-methylbutanamide is sourced from PubChem (CID 61178561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).