(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

C12H14N2O3 — CID 175665456

IUPAC(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
SMILESCO[13c]1[13cH][13cH][13c]2[nH]cc(C[C@H](N)C(=O)O)[13c]2[13cH]1
InChIInChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1/i2+1,3+1,5+1,8+1,9+1,11+1
InChIKeyKVNPSKDDJARYKK-UHXPGGKKSA-N
MW240.21 g/mol
LogP1.13
Rot. Bonds4

About (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid (PubChem CID 175665456) has the molecular formula C12H14N2O3 and a molecular weight of 240.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
PubChem CID175665456
Molecular FormulaC12H14N2O3
Molecular Weight240.21 g/mol
Exact Mass240.12
IUPAC Name(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
SMILESCO[13c]1[13cH][13cH][13c]2[nH]cc(C[C@H](N)C(=O)O)[13c]2[13cH]1
InChIInChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1/i2+1,3+1,5+1,8+1,9+1,11+1
InChIKeyKVNPSKDDJARYKK-UHXPGGKKSA-N
XLogP1.13
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
CID 91265595
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
2-amino-3-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 70147213
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid (CID 175665456) is (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid is CO[13c]1[13cH][13cH][13c]2[nH]cc(C[C@H](N)C(=O)O)[13c]2[13cH]1.
What is the InChIKey of (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is KVNPSKDDJARYKK-UHXPGGKKSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1/i2+1,3+1,5+1,8+1,9+1,11+1.
What are the key properties of (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175665456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).