3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate

C16H22N2O2 — CID 22597671

IUPAC3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
SMILESCC(C)CCOC(=O)C(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-11(2)7-8-20-16(19)14(17)9-12-10-18-15-6-4-3-5-13(12)15/h3-6,10-11,14,18H,7-9,17H2,1-2H3
InChIKeyYDAJZUJBIVDCKZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.63
Rot. Bonds6

About 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate

3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 22597671) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID22597671
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
SMILESCC(C)CCOC(=O)C(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-11(2)7-8-20-16(19)14(17)9-12-10-18-15-6-4-3-5-13(12)15/h3-6,10-11,14,18H,7-9,17H2,1-2H3
InChIKeyYDAJZUJBIVDCKZ-UHFFFAOYSA-N
XLogP2.63
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911579
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
3-methoxypropyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911563
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 54443221
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 139681771
1-methoxypropan-2-yl 2-amino-3-(1H-indol-3-yl)propanoate
CID 114351164
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate
CID 155622601

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate (CID 22597671) is 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate is CC(C)CCOC(=O)C(N)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is YDAJZUJBIVDCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)7-8-20-16(19)14(17)9-12-10-18-15-6-4-3-5-13(12)15/h3-6,10-11,14,18H,7-9,17H2,1-2H3.
What are the key properties of 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate?
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 274.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 22597671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).