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

C20H29N3O3 — CID 67845328

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

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

tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate (PubChem CID 67845328) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate
PubChem CID67845328
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate
SMILESCC(N[C@H](C(=O)NC(=O)OC(C)(C)C)C(C)C)c1c[nH]c2ccccc12
InChIInChI=1S/C20H29N3O3/c1-12(2)17(18(24)23-19(25)26-20(4,5)6)22-13(3)15-11-21-16-10-8-7-9-14(15)16/h7-13,17,21-22H,1-6H3,(H,23,24,25)/t13?,17-/m0/s1
InChIKeyUYWANQRMSANMMB-RUINGEJQSA-N
XLogP3.89
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
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 ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[1-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67719634
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
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-(1H-indol-3-ylsulfonyl)carbamate
CID 86620846
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691
N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
CID 89387656
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
(4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 67604822
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
(4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 67604606
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate (CID 67845328) is tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate is CC(N[C@H](C(=O)NC(=O)OC(C)(C)C)C(C)C)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate?
The InChIKey is UYWANQRMSANMMB-RUINGEJQSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-12(2)17(18(24)23-19(25)26-20(4,5)6)22-13(3)15-11-21-16-10-8-7-9-14(15)16/h7-13,17,21-22H,1-6H3,(H,23,24,25)/t13?,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate?
tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate has a molecular weight of 359.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate is sourced from PubChem (CID 67845328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).