(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide

C19H28N2O2S — CID 95321430

IUPAC(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H]1CCCCc2ccccc21
InChIInChI=1S/C19H28N2O2S/c1-3-18(22)20-17(12-13-24-2)19(23)21-16-11-7-5-9-14-8-4-6-10-15(14)16/h4,6,8,10,16-17H,3,5,7,9,11-13H2,1-2H3,(H,20,22)(H,21,23)/t16-,17+/m1/s1
InChIKeyATIGGFCKBGEUQA-SJORKVTESA-N
MW348.51 g/mol
LogP3.22
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide

(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide (PubChem CID 95321430) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
PubChem CID95321430
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H]1CCCCc2ccccc21
InChIInChI=1S/C19H28N2O2S/c1-3-18(22)20-17(12-13-24-2)19(23)21-16-11-7-5-9-14-8-4-6-10-15(14)16/h4,6,8,10,16-17H,3,5,7,9,11-13H2,1-2H3,(H,20,22)(H,21,23)/t16-,17+/m1/s1
InChIKeyATIGGFCKBGEUQA-SJORKVTESA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 124651562
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 97064805
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
(2R)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795885
(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795884
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795886
3-[methyl(2-methylsulfanylethyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 71855495
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid
CID 66895304
(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 94809577
2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11525099

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide?
The IUPAC name of (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide (CID 95321430) is (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide is CCC(=O)N[C@@H](CCSC)C(=O)N[C@@H]1CCCCc2ccccc21.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide?
The InChIKey is ATIGGFCKBGEUQA-SJORKVTESA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-3-18(22)20-17(12-13-24-2)19(23)21-16-11-7-5-9-14-8-4-6-10-15(14)16/h4,6,8,10,16-17H,3,5,7,9,11-13H2,1-2H3,(H,20,22)(H,21,23)/t16-,17+/m1/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide?
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide has a molecular weight of 348.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide is sourced from PubChem (CID 95321430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).