(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid

C12H14N2O2S — CID 122499498

IUPAC(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
SMILESCSc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12
InChIInChI=1S/C12H14N2O2S/c1-17-10-4-2-3-8-7(6-14-11(8)10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeySYPGVLOFENDLPH-VIFPVBQESA-N
MW250.32 g/mol
LogP1.84
Rot. Bonds4

About (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid (PubChem CID 122499498) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
PubChem CID122499498
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
SMILESCSc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12
InChIInChI=1S/C12H14N2O2S/c1-17-10-4-2-3-8-7(6-14-11(8)10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeySYPGVLOFENDLPH-VIFPVBQESA-N
XLogP1.84
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
CID 158641904
2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
CID 102224703
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
CID 138470175
(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid
CID 172529051
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
CID 162462330
2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid
CID 162462323
2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346966
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid (CID 122499498) is (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid is CSc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12.
What is the InChIKey of (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid?
The InChIKey is SYPGVLOFENDLPH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-17-10-4-2-3-8-7(6-14-11(8)10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 1.84, 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-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122499498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).