[(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate

C16H21N3O2S — CID 87622971

IUPAC[(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate
SMILESCC(C)(C)[C@@](Cc1c[nH]c2ccccc12)(OC(N)=O)C(N)=S
InChIInChI=1S/C16H21N3O2S/c1-15(2,3)16(13(17)22,21-14(18)20)8-10-9-19-12-7-5-4-6-11(10)12/h4-7,9,19H,8H2,1-3H3,(H2,17,22)(H2,18,20)/t16-/m0/s1
InChIKeyRLBKZXXTRSCPNM-INIZCTEOSA-N
MW319.43 g/mol
LogP2.88
Rot. Bonds4

About [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate

[(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate (PubChem CID 87622971) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate
PubChem CID87622971
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name[(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate
SMILESCC(C)(C)[C@@](Cc1c[nH]c2ccccc12)(OC(N)=O)C(N)=S
InChIInChI=1S/C16H21N3O2S/c1-15(2,3)16(13(17)22,21-14(18)20)8-10-9-19-12-7-5-4-6-11(10)12/h4-7,9,19H,8H2,1-3H3,(H2,17,22)(H2,18,20)/t16-/m0/s1
InChIKeyRLBKZXXTRSCPNM-INIZCTEOSA-N
XLogP2.88
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate with MolForge

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Related Compounds

[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] carbamate
CID 67811308
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
[2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate
CID 67599922
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
aminothiourea;2-(1H-indol-3-yl)acetic acid
CID 87278638
[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] carbamate
CID 67835728

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate?
The IUPAC name of [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate (CID 87622971) is [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate is CC(C)(C)[C@@](Cc1c[nH]c2ccccc12)(OC(N)=O)C(N)=S.
What is the InChIKey of [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate?
The InChIKey is RLBKZXXTRSCPNM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-15(2,3)16(13(17)22,21-14(18)20)8-10-9-19-12-7-5-4-6-11(10)12/h4-7,9,19H,8H2,1-3H3,(H2,17,22)(H2,18,20)/t16-/m0/s1.
What are the key properties of [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate?
[(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate has a molecular weight of 319.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate is sourced from PubChem (CID 87622971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).