(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid

C12H14N2O2 — CID 2761550

IUPAC(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid
SMILESN[C@H](CC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1
InChIKeyDUVVFMLAHWNDJD-VIFPVBQESA-N
MW218.26 g/mol
LogP1.51
Rot. Bonds4

About (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid

(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid (PubChem CID 2761550) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid
PubChem CID2761550
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid
SMILESN[C@H](CC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1
InChIKeyDUVVFMLAHWNDJD-VIFPVBQESA-N
XLogP1.51
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid (CID 2761550) is (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid is N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is DUVVFMLAHWNDJD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid?
(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 2761550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).