3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid

C15H18N2O4 — CID 66002723

IUPAC3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Cc1c[nH]c2ccccc12)CC(=O)O
InChIInChI=1S/C15H18N2O4/c1-15(21,7-14(19)20)9-17-13(18)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16,21H,6-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyKJRYMPKVWWCUHO-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.05
Rot. Bonds6

About 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid

3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 66002723) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID66002723
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Cc1c[nH]c2ccccc12)CC(=O)O
InChIInChI=1S/C15H18N2O4/c1-15(21,7-14(19)20)9-17-13(18)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16,21H,6-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyKJRYMPKVWWCUHO-UHFFFAOYSA-N
XLogP1.05
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-yl)-N-(2-methoxy-2-methylpropyl)acetamide
CID 115661182
N-(4,4-dimethylpent-2-ynyl)-2-(1H-indol-3-yl)acetamide
CID 58790355
hydroxylamine;6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 70007907
N-(5,6-dihydroxy-6-methylheptyl)-2-(1H-indol-3-yl)acetamide
CID 71392573
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
CID 64673297
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001714
N-(1-amino-2-methylpropan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 55163528
N-but-2-ynyl-2-(1H-indol-3-yl)acetamide;ethane
CID 143542035
N-[2-[ethyl(methyl)amino]-2-oxoethyl]-2-(1H-indol-3-yl)acetamide
CID 104920242
N-(4,4-diphenylbutyl)-2-(1H-indol-3-yl)acetamide
CID 178070448

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid (CID 66002723) is 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid is CC(O)(CNC(=O)Cc1c[nH]c2ccccc12)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is KJRYMPKVWWCUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(21,7-14(19)20)9-17-13(18)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16,21H,6-7,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 66002723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).