methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate

C20H27N3O5 — CID 58307928

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O5/c1-12(22-19(26)28-20(2,3)4)17(24)23-16(18(25)27-5)10-13-11-21-15-9-7-6-8-14(13)15/h6-9,11-12,16,21H,10H2,1-5H3,(H,22,26)(H,23,24)/t12?,16-/m0/s1
InChIKeyDIEZXUCZUDSJGC-INSVYWFGSA-N
MW389.45 g/mol
LogP2.28
Rot. Bonds6

About methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate (PubChem CID 58307928) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
PubChem CID58307928
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O5/c1-12(22-19(26)28-20(2,3)4)17(24)23-16(18(25)27-5)10-13-11-21-15-9-7-6-8-14(13)15/h6-9,11-12,16,21H,10H2,1-5H3,(H,22,26)(H,23,24)/t12?,16-/m0/s1
InChIKeyDIEZXUCZUDSJGC-INSVYWFGSA-N
XLogP2.28
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate with MolForge

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
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
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
CID 59475625
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
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-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 169438929
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate
CID 9404699
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate (CID 58307928) is methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?
The InChIKey is DIEZXUCZUDSJGC-INSVYWFGSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12(22-19(26)28-20(2,3)4)17(24)23-16(18(25)27-5)10-13-11-21-15-9-7-6-8-14(13)15/h6-9,11-12,16,21H,10H2,1-5H3,(H,22,26)(H,23,24)/t12?,16-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate has a molecular weight of 389.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate is sourced from PubChem (CID 58307928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).