(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid

C16H22N2O2 — CID 175898177

IUPAC(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid
SMILESCCC(CC)(c1c[nH]c2ccccc12)[C@H](NC)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-4-16(5-2,14(17-3)15(19)20)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,17-18H,4-5H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyZGWOEECGNKEDSE-CQSZACIVSA-N
MW274.36 g/mol
LogP2.90
Rot. Bonds6

About (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid

(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid (PubChem CID 175898177) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid
PubChem CID175898177
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid
SMILESCCC(CC)(c1c[nH]c2ccccc12)[C@H](NC)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-4-16(5-2,14(17-3)15(19)20)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,17-18H,4-5H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyZGWOEECGNKEDSE-CQSZACIVSA-N
XLogP2.90
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
CID 116959705
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
2-ethyl-2-(1H-indol-3-yl)-3-methylbutanamide
CID 175366507
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 143023453
4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid
CID 59234318
N-tert-butyl-2-(1H-indol-3-yl)-2-methylpropanamide
CID 113208983
3-(1,1-difluoropropyl)-1H-indole
CID 116841267
2,2,2-tris(1H-indol-3-yl)ethanol
CID 146232723
N-[2-(1H-indol-3-yl)-2-methylpropyl]propanamide
CID 113084044

Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid?
The IUPAC name of (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid (CID 175898177) is (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid?
The canonical SMILES for (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid is CCC(CC)(c1c[nH]c2ccccc12)[C@H](NC)C(=O)O.
What is the InChIKey of (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid?
The InChIKey is ZGWOEECGNKEDSE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-16(5-2,14(17-3)15(19)20)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,17-18H,4-5H2,1-3H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid?
(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid is sourced from PubChem (CID 175898177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).