3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H28N2O5 — CID 170881645

IUPAC3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc2c(c1)c(CC(NC(=O)OC(C)(C)C)C(=O)O)cn2C(C)C
InChIInChI=1S/C20H28N2O5/c1-12(2)22-11-13(15-10-14(26-6)7-8-17(15)22)9-16(18(23)24)21-19(25)27-20(3,4)5/h7-8,10-12,16H,9H2,1-6H3,(H,21,25)(H,23,24)
InChIKeyUKLBFDYKLXRLPT-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.75
Rot. Bonds6

About 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881645) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881645
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc2c(c1)c(CC(NC(=O)OC(C)(C)C)C(=O)O)cn2C(C)C
InChIInChI=1S/C20H28N2O5/c1-12(2)22-11-13(15-10-14(26-6)7-8-17(15)22)9-16(18(23)24)21-19(25)27-20(3,4)5/h7-8,10-12,16H,9H2,1-6H3,(H,21,25)(H,23,24)
InChIKeyUKLBFDYKLXRLPT-UHFFFAOYSA-N
XLogP3.75
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
CID 117122358
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane
CID 145381649
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-phenylmethoxy-1-phenylmethoxycarbonylindol-3-yl)propanoic acid
CID 156903357
2-(5-methoxy-1-propan-2-ylindol-3-yl)propanoic acid
CID 117121168
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881645) is 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc2c(c1)c(CC(NC(=O)OC(C)(C)C)C(=O)O)cn2C(C)C.
What is the InChIKey of 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is UKLBFDYKLXRLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-12(2)22-11-13(15-10-14(26-6)7-8-17(15)22)9-16(18(23)24)21-19(25)27-20(3,4)5/h7-8,10-12,16H,9H2,1-6H3,(H,21,25)(H,23,24).
What are the key properties of 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 376.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).