butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

C23H34N2O5 — CID 139916798

IUPACbutyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCCCCOC(=O)[C@](C)(Cc1c[nH]c2ccccc12)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O5/c1-7-8-13-29-20(26)23(5,25(16-28-6)21(27)30-22(2,3)4)14-17-15-24-19-12-10-9-11-18(17)19/h9-12,15,24H,7-8,13-14,16H2,1-6H3/t23-/m0/s1
InChIKeyCCWRENOVEJSULY-QHCPKHFHSA-N
MW418.53 g/mol
LogP4.65
Rot. Bonds9

About butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (PubChem CID 139916798) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebutyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
PubChem CID139916798
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Namebutyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCCCCOC(=O)[C@](C)(Cc1c[nH]c2ccccc12)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O5/c1-7-8-13-29-20(26)23(5,25(16-28-6)21(27)30-22(2,3)4)14-17-15-24-19-12-10-9-11-18(17)19/h9-12,15,24H,7-8,13-14,16H2,1-6H3/t23-/m0/s1
InChIKeyCCWRENOVEJSULY-QHCPKHFHSA-N
XLogP4.65
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate
CID 139978763
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916666
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The IUPAC name of butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (CID 139916798) is butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The canonical SMILES for butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is CCCCOC(=O)[C@](C)(Cc1c[nH]c2ccccc12)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The InChIKey is CCWRENOVEJSULY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-7-8-13-29-20(26)23(5,25(16-28-6)21(27)30-22(2,3)4)14-17-15-24-19-12-10-9-11-18(17)19/h9-12,15,24H,7-8,13-14,16H2,1-6H3/t23-/m0/s1.
What are the key properties of butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate has a molecular weight of 418.53 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 139916798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).