(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide

C13H18N6OS — CID 61154272

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(C)c(-n2cnnn2)c1
InChIInChI=1S/C13H18N6OS/c1-9-3-4-10(7-12(9)19-8-15-17-18-19)16-13(20)11(14)5-6-21-2/h3-4,7-8,11H,5-6,14H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyMYTWSOCNVOKDPQ-NSHDSACASA-N
MW306.40 g/mol
LogP0.99
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide (PubChem CID 61154272) has the molecular formula C13H18N6OS and a molecular weight of 306.40 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide
PubChem CID61154272
Molecular FormulaC13H18N6OS
Molecular Weight306.40 g/mol
Exact Mass306.13
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(C)c(-n2cnnn2)c1
InChIInChI=1S/C13H18N6OS/c1-9-3-4-10(7-12(9)19-8-15-17-18-19)16-13(20)11(14)5-6-21-2/h3-4,7-8,11H,5-6,14H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyMYTWSOCNVOKDPQ-NSHDSACASA-N
XLogP0.99
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-2-methyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 62728665
ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate
CID 50776937
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-2,2-diphenylacetamide
CID 39226018
2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569427
1,1-dimethyl-3-[4-methyl-3-(tetrazol-1-yl)phenyl]urea
CID 47033827
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
4-amino-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide;hydrochloride
CID 119287688
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
3-chloro-2,2-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 63678479
2-(1-aminocyclobutyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]acetamide
CID 79843120
(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119311201
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
CID 61178728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide (CID 61154272) is (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide is CSCC[C@H](N)C(=O)Nc1ccc(C)c(-n2cnnn2)c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide?
The InChIKey is MYTWSOCNVOKDPQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N6OS/c1-9-3-4-10(7-12(9)19-8-15-17-18-19)16-13(20)11(14)5-6-21-2/h3-4,7-8,11H,5-6,14H2,1-2H3,(H,16,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide has a molecular weight of 306.40 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide is sourced from PubChem (CID 61154272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).