ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C22H33N3O4 — CID 67634477

IUPACethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)CCCN(C(=O)OC(C)(C)C)[C@@H](CN)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H33N3O4/c1-5-28-20(26)11-8-12-25(21(27)29-22(2,3)4)17(14-23)13-16-15-24-19-10-7-6-9-18(16)19/h6-7,9-10,15,17,24H,5,8,11-14,23H2,1-4H3/t17-/m1/s1
InChIKeyPQGMAWGEHRSEAD-QGZVFWFLSA-N
MW403.52 g/mol
LogP3.62
Rot. Bonds9

About ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 67634477) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID67634477
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nameethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)CCCN(C(=O)OC(C)(C)C)[C@@H](CN)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H33N3O4/c1-5-28-20(26)11-8-12-25(21(27)29-22(2,3)4)17(14-23)13-16-15-24-19-10-7-6-9-18(16)19/h6-7,9-10,15,17,24H,5,8,11-14,23H2,1-4H3/t17-/m1/s1
InChIKeyPQGMAWGEHRSEAD-QGZVFWFLSA-N
XLogP3.62
TPSA97.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate with MolForge

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Related Compounds

ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916666
ethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetate
CID 58406243
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 67634477) is ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCOC(=O)CCCN(C(=O)OC(C)(C)C)[C@@H](CN)Cc1c[nH]c2ccccc12.
What is the InChIKey of ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is PQGMAWGEHRSEAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-5-28-20(26)11-8-12-25(21(27)29-22(2,3)4)17(14-23)13-16-15-24-19-10-7-6-9-18(16)19/h6-7,9-10,15,17,24H,5,8,11-14,23H2,1-4H3/t17-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 403.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 67634477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).