(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride

C14H21ClN6O — CID 119778410

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(-c2nn[nH]n2)cc1.Cl
InChIInChI=1S/C14H20N6O.ClH/c1-14(2,3)11(15)13(21)16-8-9-4-6-10(7-5-9)12-17-19-20-18-12;/h4-7,11H,8,15H2,1-3H3,(H,16,21)(H,17,18,19,20);1H/t11-;/m1./s1
InChIKeySXUVWFLJEAIOJG-RFVHGSKJSA-N
MW324.82 g/mol
LogP1.28
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119778410) has the molecular formula C14H21ClN6O and a molecular weight of 324.82 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride
PubChem CID119778410
Molecular FormulaC14H21ClN6O
Molecular Weight324.82 g/mol
Exact Mass324.15
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(-c2nn[nH]n2)cc1.Cl
InChIInChI=1S/C14H20N6O.ClH/c1-14(2,3)11(15)13(21)16-8-9-4-6-10(7-5-9)12-17-19-20-18-12;/h4-7,11H,8,15H2,1-3H3,(H,16,21)(H,17,18,19,20);1H/t11-;/m1./s1
InChIKeySXUVWFLJEAIOJG-RFVHGSKJSA-N
XLogP1.28
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(methylamino)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 119778417
N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide
CID 145152753
4-amino-3-methoxy-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide
CID 120591918
2-amino-2-(oxan-4-yl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]acetamide
CID 120792568
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119713155
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
2-(azepan-1-yl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 75423019
2-(methylamino)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]acetamide
CID 119778407
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
(2R)-3-(2-fluorophenyl)-2-methyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 95773877
4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid
CID 57457060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride (CID 119778410) is (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1ccc(-c2nn[nH]n2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is SXUVWFLJEAIOJG-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H20N6O.ClH/c1-14(2,3)11(15)13(21)16-8-9-4-6-10(7-5-9)12-17-19-20-18-12;/h4-7,11H,8,15H2,1-3H3,(H,16,21)(H,17,18,19,20);1H/t11-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 324.82 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119778410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).