[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate

C26H28N2O4S — CID 7567592

IUPAC[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCC[C@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C26H28N2O4S/c1-3-23(25(30)27-21-15-9-13-18-10-7-8-14-20(18)21)32-26(31)22(16-17-33-2)28-24(29)19-11-5-4-6-12-19/h4-15,22-23H,3,16-17H2,1-2H3,(H,27,30)(H,28,29)/t22-,23-/m0/s1
InChIKeyFSYTUEDBDFGABY-GOTSBHOMSA-N
MW464.59 g/mol
LogP4.65
Rot. Bonds10

About [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate

[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 7567592) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID7567592
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCC[C@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C26H28N2O4S/c1-3-23(25(30)27-21-15-9-13-18-10-7-8-14-20(18)21)32-26(31)22(16-17-33-2)28-24(29)19-11-5-4-6-12-19/h4-15,22-23H,3,16-17H2,1-2H3,(H,27,30)(H,28,29)/t22-,23-/m0/s1
InChIKeyFSYTUEDBDFGABY-GOTSBHOMSA-N
XLogP4.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7323598
[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 41235844
[(2R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7567727
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 42587235
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
(2R)-N-naphthalen-1-yl-2-phenoxybutanamide
CID 904123
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323986
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
CID 3324397
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 18285823

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 7567592) is [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate is CC[C@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is FSYTUEDBDFGABY-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-23(25(30)27-21-15-9-13-18-10-7-8-14-20(18)21)32-26(31)22(16-17-33-2)28-24(29)19-11-5-4-6-12-19/h4-15,22-23H,3,16-17H2,1-2H3,(H,27,30)(H,28,29)/t22-,23-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 464.59 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 7567592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).