(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid

C23H25N3O4S — CID 118903731

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid
SMILESC[C@@H](Nc1csc2ccccc12)C(=O)O.C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H14N2O2.C11H11NO2S/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-5,7,14H,6,13H2,1H3,(H,15,16);2-7,12H,1H3,(H,13,14)/t12-;7-/m01/s1
InChIKeyNIXWQQANJUQJGI-RQSNFKONSA-N
MW439.54 g/mol
LogP4.30
Rot. Bonds6

About (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid

(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid (PubChem CID 118903731) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid
PubChem CID118903731
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid
SMILESC[C@@H](Nc1csc2ccccc12)C(=O)O.C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H14N2O2.C11H11NO2S/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-5,7,14H,6,13H2,1H3,(H,15,16);2-7,12H,1H3,(H,13,14)/t12-;7-/m01/s1
InChIKeyNIXWQQANJUQJGI-RQSNFKONSA-N
XLogP4.30
TPSA128.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid
CID 162088287
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
(2R)-2-amino-N-(furan-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 124638519
4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 67671736
(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid (CID 118903731) is (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid is C[C@@H](Nc1csc2ccccc12)C(=O)O.C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid?
The InChIKey is NIXWQQANJUQJGI-RQSNFKONSA-N. The full InChI is InChI=1S/C12H14N2O2.C11H11NO2S/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;1-7(11(13)14)12-9-6-15-10-5-3-2-4-8(9)10/h2-5,7,14H,6,13H2,1H3,(H,15,16);2-7,12H,1H3,(H,13,14)/t12-;7-/m01/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid?
(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid has a molecular weight of 439.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid is sourced from PubChem (CID 118903731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).