[(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate

C21H24N2O4S — CID 165413763

IUPAC[(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate
SMILESC[C@@H](CCS(C)(=O)=O)OC(=O)[C@@H](N)c1ccccc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H24N2O4S/c1-14(11-12-28(2,25)26)27-21(24)20(22)17-9-4-3-7-15(17)18-13-23-19-10-6-5-8-16(18)19/h3-10,13-14,20,23H,11-12,22H2,1-2H3/t14-,20-/m0/s1
InChIKeyWJMSCNJAZZDQNU-XOBRGWDASA-N
MW400.50 g/mol
LogP3.20
Rot. Bonds7

About [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate

[(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate (PubChem CID 165413763) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate.

Molecular Properties

Compound Name[(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate
PubChem CID165413763
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate
SMILESC[C@@H](CCS(C)(=O)=O)OC(=O)[C@@H](N)c1ccccc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H24N2O4S/c1-14(11-12-28(2,25)26)27-21(24)20(22)17-9-4-3-7-15(17)18-13-23-19-10-6-5-8-16(18)19/h3-10,13-14,20,23H,11-12,22H2,1-2H3/t14-,20-/m0/s1
InChIKeyWJMSCNJAZZDQNU-XOBRGWDASA-N
XLogP3.20
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate with MolForge

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Related Compounds

N-[(4-Methylphenyl)sulfonyl]tryptophan
CID 582637
L-Tryptophan, ethyl ester
CID 81996
(R)-2-Benzenesulfonylamino-3-(1H-indol-3-yl)-propionic acid
CID 770865
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2997858
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 2997910
methyl 2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate
CID 3803285
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 4320410
methyl N-[(4-methylphenyl)sulfonyl]tryptophanate
CID 2728088
(Phenylsulfonyl)-l-tryptophan
CID 4574798
Ethyl DL-tryptophanate
CID 134520
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2998852
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 3477116

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate?
The IUPAC name of [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate (CID 165413763) is [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate.
What is the SMILES notation for [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate?
The canonical SMILES for [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate is C[C@@H](CCS(C)(=O)=O)OC(=O)[C@@H](N)c1ccccc1-c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate?
The InChIKey is WJMSCNJAZZDQNU-XOBRGWDASA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(11-12-28(2,25)26)27-21(24)20(22)17-9-4-3-7-15(17)18-13-23-19-10-6-5-8-16(18)19/h3-10,13-14,20,23H,11-12,22H2,1-2H3/t14-,20-/m0/s1.
What are the key properties of [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate?
[(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate has a molecular weight of 400.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylsulfonylbutan-2-yl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate is sourced from PubChem (CID 165413763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).