5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide

C17H20ClN3O2S2 — CID 119342335

IUPAC5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(Cl)c(C(=O)NCc2cccs2)c1
InChIInChI=1S/C17H20ClN3O2S2/c1-24-8-6-15(19)17(23)21-11-4-5-14(18)13(9-11)16(22)20-10-12-3-2-7-25-12/h2-5,7,9,15H,6,8,10,19H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyHZYUTTGOMDGUCI-HNNXBMFYSA-N
MW397.95 g/mol
LogP3.35
Rot. Bonds8

About 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide

5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 119342335) has the molecular formula C17H20ClN3O2S2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID119342335
Molecular FormulaC17H20ClN3O2S2
Molecular Weight397.95 g/mol
Exact Mass397.07
IUPAC Name5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(Cl)c(C(=O)NCc2cccs2)c1
InChIInChI=1S/C17H20ClN3O2S2/c1-24-8-6-15(19)17(23)21-11-4-5-14(18)13(9-11)16(22)20-10-12-3-2-7-25-12/h2-5,7,9,15H,6,8,10,19H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyHZYUTTGOMDGUCI-HNNXBMFYSA-N
XLogP3.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
CID 119816424
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
5-[(2-amino-2-methylpropanoyl)amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
CID 119342331
2-chloro-5-[(2-methoxyacetyl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 71859307
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
5-(2-aminohexanoylamino)-2-chloro-N-methylbenzamide
CID 60928001
N-[4-chloro-3-(thiophen-2-ylmethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119342337
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907146

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide (CID 119342335) is 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide is CSCC[C@H](N)C(=O)Nc1ccc(Cl)c(C(=O)NCc2cccs2)c1.
What is the InChIKey of 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is HZYUTTGOMDGUCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S2/c1-24-8-6-15(19)17(23)21-11-4-5-14(18)13(9-11)16(22)20-10-12-3-2-7-25-12/h2-5,7,9,15H,6,8,10,19H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide?
5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 397.95 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 119342335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).