tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate

C19H26N2O4 — CID 160543716

IUPACtert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-17(23)11-13(18(24)20-8-9-22)10-14-12-21-16-7-5-4-6-15(14)16/h4-7,12-13,21-22H,8-11H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyQXDGWYGQCIPNIL-ZDUSSCGKSA-N
MW346.43 g/mol
LogP2.17
Rot. Bonds7

About tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate

tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate (PubChem CID 160543716) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate
PubChem CID160543716
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-17(23)11-13(18(24)20-8-9-22)10-14-12-21-16-7-5-4-6-15(14)16/h4-7,12-13,21-22H,8-11H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyQXDGWYGQCIPNIL-ZDUSSCGKSA-N
XLogP2.17
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium chloride
CID 10708151
(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 159311517
2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid
CID 137427749
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate (CID 160543716) is tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCO.
What is the InChIKey of tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate?
The InChIKey is QXDGWYGQCIPNIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)25-17(23)11-13(18(24)20-8-9-22)10-14-12-21-16-7-5-4-6-15(14)16/h4-7,12-13,21-22H,8-11H2,1-3H3,(H,20,24)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate?
tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate has a molecular weight of 346.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate is sourced from PubChem (CID 160543716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).