(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

C24H28N4O4 — CID 159251038

IUPAC(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/2C12H14N2O2/c2*1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2*2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t2*11-/m00/s1
InChIKeyKVHMJIFCGGKREF-QHUNOZLZSA-N
MW436.51 g/mol
LogP2.77
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid (PubChem CID 159251038) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
PubChem CID159251038
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/2C12H14N2O2/c2*1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2*2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t2*11-/m00/s1
InChIKeyKVHMJIFCGGKREF-QHUNOZLZSA-N
XLogP2.77
TPSA130.24 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 174381341
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid (CID 159251038) is (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid is CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid?
The InChIKey is KVHMJIFCGGKREF-QHUNOZLZSA-N. The full InChI is InChI=1S/2C12H14N2O2/c2*1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2*2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t2*11-/m00/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid has a molecular weight of 436.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 159251038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).