(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide

C12H16N6O — CID 61178824

IUPAC(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C12H16N6O/c1-7(2)10(13)12(19)14-9-5-3-4-8(6-9)11-15-17-18-16-11/h3-7,10H,13H2,1-2H3,(H,14,19)(H,15,16,17,18)/t10-/m0/s1
InChIKeyPVIYYLGGKKWCAG-JTQLQIEISA-N
MW260.30 g/mol
LogP0.79
Rot. Bonds4

About (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide

(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 61178824) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
PubChem CID61178824
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C12H16N6O/c1-7(2)10(13)12(19)14-9-5-3-4-8(6-9)11-15-17-18-16-11/h3-7,10H,13H2,1-2H3,(H,14,19)(H,15,16,17,18)/t10-/m0/s1
InChIKeyPVIYYLGGKKWCAG-JTQLQIEISA-N
XLogP0.79
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 55104793
2-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62639485
2-amino-3-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
CID 119298771
ethyl N-[3-(2H-tetrazol-5-yl)phenyl]carbamate
CID 17164270
3-(propan-2-ylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 60852912
2-(aminomethyl)-2-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 115431915
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
(2S)-2-amino-N-[3-(carbamoylamino)phenyl]-3-methylbutanamide;hydrochloride
CID 119277862
3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide
CID 166311795
3-(ethylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62832165
4-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 60842609
3-(2-methylphenyl)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 110720294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide (CID 61178824) is (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide is CC(C)[C@H](N)C(=O)Nc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide?
The InChIKey is PVIYYLGGKKWCAG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N6O/c1-7(2)10(13)12(19)14-9-5-3-4-8(6-9)11-15-17-18-16-11/h3-7,10H,13H2,1-2H3,(H,14,19)(H,15,16,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide?
(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 260.30 g/mol, XLogP of 0.79, 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-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 61178824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).