(3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid

C14H16N2O3 — CID 173302249

IUPAC(3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2O3/c15-11(7-14(18)19)13(17)6-5-9-8-16-12-4-2-1-3-10(9)12/h1-4,8,11,16H,5-7,15H2,(H,18,19)/t11-/m0/s1
InChIKeyVWSXMHCDCTUIMP-NSHDSACASA-N
MW260.29 g/mol
LogP1.47
Rot. Bonds6

About (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid

(3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid (PubChem CID 173302249) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid
PubChem CID173302249
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2O3/c15-11(7-14(18)19)13(17)6-5-9-8-16-12-4-2-1-3-10(9)12/h1-4,8,11,16H,5-7,15H2,(H,18,19)/t11-/m0/s1
InChIKeyVWSXMHCDCTUIMP-NSHDSACASA-N
XLogP1.47
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
CID 115181305
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
2-amino-1-(1H-indol-3-yl)-5-(2-methylphenyl)pentan-3-one
CID 22369168
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
(3S)-3-amino-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175730564
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
4-(1H-indol-3-yl)butan-2-amine;4-(1H-indol-3-yl)butan-2-one
CID 158100790
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid?
The IUPAC name of (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid (CID 173302249) is (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid.
What is the SMILES notation for (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid?
The canonical SMILES for (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid is N[C@@H](CC(=O)O)C(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid?
The InChIKey is VWSXMHCDCTUIMP-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O3/c15-11(7-14(18)19)13(17)6-5-9-8-16-12-4-2-1-3-10(9)12/h1-4,8,11,16H,5-7,15H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid?
(3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid is sourced from PubChem (CID 173302249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).