(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate

C18H26N2O4S — CID 7982738

IUPAC(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(N)=O
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)13-7-5-12(6-8-13)16(22)20-14(9-10-25-4)17(23)24-11-15(19)21/h5-8,14H,9-11H2,1-4H3,(H2,19,21)(H,20,22)/t14-/m0/s1
InChIKeyDUOGLOJBIIRSCD-AWEZNQCLSA-N
MW366.48 g/mol
LogP1.86
Rot. Bonds8

About (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate

(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7982738) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7982738
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(N)=O
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)13-7-5-12(6-8-13)16(22)20-14(9-10-25-4)17(23)24-11-15(19)21/h5-8,14H,9-11H2,1-4H3,(H2,19,21)(H,20,22)/t14-/m0/s1
InChIKeyDUOGLOJBIIRSCD-AWEZNQCLSA-N
XLogP1.86
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 3953541
(3,3-dimethyl-2-oxobutyl) (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 2106844
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7951843
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982727
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 40944063
[(1S)-1-cyanoethyl] (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982728
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 7982738) is (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is DUOGLOJBIIRSCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-18(2,3)13-7-5-12(6-8-13)16(22)20-14(9-10-25-4)17(23)24-11-15(19)21/h5-8,14H,9-11H2,1-4H3,(H2,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 366.48 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7982738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).