2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid

C20H28N2O4 — CID 174207128

IUPAC2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCC(CC)COC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-3-5-8-14(4-2)13-26-20(25)22-18(19(23)24)11-15-12-21-17-10-7-6-9-16(15)17/h6-7,9-10,12,14,18,21H,3-5,8,11,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyGMMTWQYTPPLIOI-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.11
Rot. Bonds10

About 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid

2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 174207128) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID174207128
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCC(CC)COC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-3-5-8-14(4-2)13-26-20(25)22-18(19(23)24)11-15-12-21-17-10-7-6-9-16(15)17/h6-7,9-10,12,14,18,21H,3-5,8,11,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyGMMTWQYTPPLIOI-UHFFFAOYSA-N
XLogP4.11
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 69036637
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175884599
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
(2S)-3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethoxycarbonylamino)propanoic acid
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sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
2-methylpropyl N-[(2S)-1-[[(2R)-butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40575884
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid (CID 174207128) is 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid is CCCCC(CC)COC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GMMTWQYTPPLIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-5-8-14(4-2)13-26-20(25)22-18(19(23)24)11-15-12-21-17-10-7-6-9-16(15)17/h6-7,9-10,12,14,18,21H,3-5,8,11,13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 174207128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).