(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid

C17H19Cl3N2O4 — CID 22838884

IUPAC(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid
SMILESC[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OCCCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C17H19Cl3N2O4/c1-16(14(23)24,22-15(25)26-8-4-7-17(18,19)20)9-11-10-21-13-6-3-2-5-12(11)13/h2-3,5-6,10,21H,4,7-9H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyXKOLTXQFBUBGOY-INIZCTEOSA-N
MW421.71 g/mol
LogP4.43
Rot. Bonds7

About (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid (PubChem CID 22838884) has the molecular formula C17H19Cl3N2O4 and a molecular weight of 421.71 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid
PubChem CID22838884
Molecular FormulaC17H19Cl3N2O4
Molecular Weight421.71 g/mol
Exact Mass420.04
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid
SMILESC[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OCCCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C17H19Cl3N2O4/c1-16(14(23)24,22-15(25)26-8-4-7-17(18,19)20)9-11-10-21-13-6-3-2-5-12(11)13/h2-3,5-6,10,21H,4,7-9H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyXKOLTXQFBUBGOY-INIZCTEOSA-N
XLogP4.43
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.71
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid 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

(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
CID 68722431
(2R)-3-(1H-indol-3-yl)-2-methyl-2-[(2-methylcyclohexyl)oxycarbonylamino]propanoic acid
CID 10428483
methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22838883
methyl N-[(2S)-2-cyano-1-(1H-indol-3-yl)propan-2-yl]carbamate
CID 10988925
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate
CID 15174890
2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
CID 174428555
(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 10577242
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid (CID 22838884) is (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid is C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OCCCC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid?
The InChIKey is XKOLTXQFBUBGOY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19Cl3N2O4/c1-16(14(23)24,22-15(25)26-8-4-7-17(18,19)20)9-11-10-21-13-6-3-2-5-12(11)13/h2-3,5-6,10,21H,4,7-9H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid has a molecular weight of 421.71 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22838884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).