tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate

C20H30N4O3 — CID 67665355

IUPACtert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate
SMILESCNC(C(=O)OC(C)(C)C)C(C)(N)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H30N4O3/c1-19(2,3)27-18(26)16(23-5)20(4,22)17(25)14(21)10-12-11-24-15-9-7-6-8-13(12)15/h6-9,11,14,16,23-24H,10,21-22H2,1-5H3/t14-,16?,20?/m0/s1
InChIKeyPQGBCEDMPAWSCK-GPWPYBQESA-N
MW374.49 g/mol
LogP1.25
Rot. Bonds7

About tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate

tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate (PubChem CID 67665355) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate
PubChem CID67665355
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nametert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate
SMILESCNC(C(=O)OC(C)(C)C)C(C)(N)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H30N4O3/c1-19(2,3)27-18(26)16(23-5)20(4,22)17(25)14(21)10-12-11-24-15-9-7-6-8-13(12)15/h6-9,11,14,16,23-24H,10,21-22H2,1-5H3/t14-,16?,20?/m0/s1
InChIKeyPQGBCEDMPAWSCK-GPWPYBQESA-N
XLogP1.25
TPSA123.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
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]-3-phenylpropanoate
CID 11384252
5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid
CID 150021228
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate
CID 91242803
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 99773095
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate?
The IUPAC name of tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate (CID 67665355) is tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate is CNC(C(=O)OC(C)(C)C)C(C)(N)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate?
The InChIKey is PQGBCEDMPAWSCK-GPWPYBQESA-N. The full InChI is InChI=1S/C20H30N4O3/c1-19(2,3)27-18(26)16(23-5)20(4,22)17(25)14(21)10-12-11-24-15-9-7-6-8-13(12)15/h6-9,11,14,16,23-24H,10,21-22H2,1-5H3/t14-,16?,20?/m0/s1.
What are the key properties of tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate?
tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate has a molecular weight of 374.49 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate is sourced from PubChem (CID 67665355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).