tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H29N3O3 — CID 67719634

IUPACtert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1c[nH]c2ccccc12
InChIInChI=1S/C20H29N3O3/c1-12(2)17(23-19(25)26-20(4,5)6)18(24)22-13(3)15-11-21-16-10-8-7-9-14(15)16/h7-13,17,21H,1-6H3,(H,22,24)(H,23,25)/t13?,17-/m0/s1
InChIKeyZDVXCPBAMUEVEF-RUINGEJQSA-N
MW359.47 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67719634) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67719634
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1c[nH]c2ccccc12
InChIInChI=1S/C20H29N3O3/c1-12(2)17(23-19(25)26-20(4,5)6)18(24)22-13(3)15-11-21-16-10-8-7-9-14(15)16/h7-13,17,21H,1-6H3,(H,22,24)(H,23,25)/t13?,17-/m0/s1
InChIKeyZDVXCPBAMUEVEF-RUINGEJQSA-N
XLogP3.89
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate
CID 67845328
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 11489009
tert-butyl N-[(2S)-3-methyl-1-[[(1R)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 15300663
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691
(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 18654289
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[1-[2-(1,4-dihydroxy-3-methylnaphthalen-2-yl)ethenylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90775898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67719634) is tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZDVXCPBAMUEVEF-RUINGEJQSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-12(2)17(23-19(25)26-20(4,5)6)18(24)22-13(3)15-11-21-16-10-8-7-9-14(15)16/h7-13,17,21H,1-6H3,(H,22,24)(H,23,25)/t13?,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 359.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67719634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).