methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate

C34H42N2O6 — CID 139247872

IUPACmethyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate
SMILESCOC(=O)[C@@H](C(C)=O)[C@H](c1c[nH]c2ccccc12)C(C)C.COC(=O)[C@H](C(C)=O)[C@@H](c1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/2C17H21NO3/c2*1-10(2)15(16(11(3)19)17(20)21-4)13-9-18-14-8-6-5-7-12(13)14/h2*5-10,15-16,18H,1-4H3/t2*15-,16-/m10/s1
InChIKeyIKLWUNUWHBSFFE-GKDAVOHLSA-N
MW574.72 g/mol
LogP6.57
Rot. Bonds10

About methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate

methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate (PubChem CID 139247872) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate
PubChem CID139247872
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Namemethyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate
SMILESCOC(=O)[C@@H](C(C)=O)[C@H](c1c[nH]c2ccccc12)C(C)C.COC(=O)[C@H](C(C)=O)[C@@H](c1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/2C17H21NO3/c2*1-10(2)15(16(11(3)19)17(20)21-4)13-9-18-14-8-6-5-7-12(13)14/h2*5-10,15-16,18H,1-4H3/t2*15-,16-/m10/s1
InChIKeyIKLWUNUWHBSFFE-GKDAVOHLSA-N
XLogP6.57
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1H-Indole-3-propanoic acid
CID 3744
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
Hypaphorine
CID 442106
2-(2-(1,1-Dimethyl-2-propen-1-yl)-1H-indol-3-yl)-3,6-dihydroxy-5-(7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl)-2,5-cyclohexadiene-1,4-dione
CID 3013166
1,1'-Ethylidenebis(L-tryptophan)
CID 107700
Tryptophyltryptophan
CID 88656
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-di-1H-indol-3-yl-
CID 452720
L-Tryptophan, methyl ester
CID 77980
alpha-Methyltryptophan
CID 95438
(2R)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923517
3-(1H-indol-3-yl)propanoate
CID 3292996

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate (CID 139247872) is methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate is COC(=O)[C@@H](C(C)=O)[C@H](c1c[nH]c2ccccc12)C(C)C.COC(=O)[C@H](C(C)=O)[C@@H](c1c[nH]c2ccccc12)C(C)C.
What is the InChIKey of methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate?
The InChIKey is IKLWUNUWHBSFFE-GKDAVOHLSA-N. The full InChI is InChI=1S/2C17H21NO3/c2*1-10(2)15(16(11(3)19)17(20)21-4)13-9-18-14-8-6-5-7-12(13)14/h2*5-10,15-16,18H,1-4H3/t2*15-,16-/m10/s1.
What are the key properties of methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate?
methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate has a molecular weight of 574.72 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate is sourced from PubChem (CID 139247872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).