[(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H30N2O9 — CID 6570496

IUPAC[(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H30N2O9/c1-22(2,3)33-21(30)24-14(8-11-9-23-13-7-5-4-6-12(11)13)19(28)31-10-15-16(25)17(26)18(27)20(29)32-15/h4-7,9,14-18,20,23,25-27,29H,8,10H2,1-3H3,(H,24,30)/t14-,15-,16-,17-,18-,20+/m0/s1
InChIKeyQJKHZNZHQXABJA-XUBKROCYSA-N
MW466.49 g/mol
LogP-0.05
Rot. Bonds6

About [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 6570496) has the molecular formula C22H30N2O9 and a molecular weight of 466.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID6570496
Molecular FormulaC22H30N2O9
Molecular Weight466.49 g/mol
Exact Mass466.20
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H30N2O9/c1-22(2,3)33-21(30)24-14(8-11-9-23-13-7-5-4-6-12(11)13)19(28)31-10-15-16(25)17(26)18(27)20(29)32-15/h4-7,9,14-18,20,23,25-27,29H,8,10H2,1-3H3,(H,24,30)/t14-,15-,16-,17-,18-,20+/m0/s1
InChIKeyQJKHZNZHQXABJA-XUBKROCYSA-N
XLogP-0.05
TPSA170.57 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 6570496) is [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QJKHZNZHQXABJA-XUBKROCYSA-N. The full InChI is InChI=1S/C22H30N2O9/c1-22(2,3)33-21(30)24-14(8-11-9-23-13-7-5-4-6-12(11)13)19(28)31-10-15-16(25)17(26)18(27)20(29)32-15/h4-7,9,14-18,20,23,25-27,29H,8,10H2,1-3H3,(H,24,30)/t14-,15-,16-,17-,18-,20+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 466.49 g/mol, XLogP of -0.05, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 6570496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).