tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate

C15H20N2O2S — CID 175695033

IUPACtert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](CS)Nc1cc2ccccc2[nH]1
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)19-14(18)12(9-20)17-13-8-10-6-4-5-7-11(10)16-13/h4-8,12,16-17,20H,9H2,1-3H3/t12-/m0/s1
InChIKeyHEGDNCTXKRBRIE-LBPRGKRZSA-N
MW292.40 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate

tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate (PubChem CID 175695033) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate
PubChem CID175695033
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nametert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](CS)Nc1cc2ccccc2[nH]1
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)19-14(18)12(9-20)17-13-8-10-6-4-5-7-11(10)16-13/h4-8,12,16-17,20H,9H2,1-3H3/t12-/m0/s1
InChIKeyHEGDNCTXKRBRIE-LBPRGKRZSA-N
XLogP3.22
TPSA54.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
methyl N-(1H-indol-2-yl)carbamate
CID 68950849
2-amino-N-(1H-indol-2-yl)acetamide
CID 91622739
N,N'-bis(1H-indol-2-yl)ethane-1,2-diamine
CID 150229412
methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
CID 124625235
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
chloro N-(1H-indol-2-yl)carbamate
CID 174677081
1-(hydroxyamino)-3-(1H-indol-2-ylamino)urea
CID 151637556
tert-butyl N-[2-[[2-(2-oxo-1H-quinolin-3-yl)acetyl]amino]ethyl]carbamate
CID 71936523
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
N-methoxy-1H-indol-2-amine;dihydrobromide
CID 140506917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate?
The IUPAC name of tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate (CID 175695033) is tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate is CC(C)(C)OC(=O)[C@H](CS)Nc1cc2ccccc2[nH]1.
What is the InChIKey of tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate?
The InChIKey is HEGDNCTXKRBRIE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-15(2,3)19-14(18)12(9-20)17-13-8-10-6-4-5-7-11(10)16-13/h4-8,12,16-17,20H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate?
tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate has a molecular weight of 292.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(1H-indol-2-ylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 175695033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).