2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid

C19H22N2O5 — CID 139431983

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
SMILESC#CCOc1ccc2[nH]cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c2c1
InChIInChI=1S/C19H22N2O5/c1-5-8-25-13-6-7-15-14(10-13)12(11-20-15)9-16(17(22)23)21-18(24)26-19(2,3)4/h1,6-7,10-11,16,20H,8-9H2,2-4H3,(H,21,24)(H,22,23)
InChIKeyUXQALWBIVGOYGN-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.70
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid (PubChem CID 139431983) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
PubChem CID139431983
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
SMILESC#CCOc1ccc2[nH]cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c2c1
InChIInChI=1S/C19H22N2O5/c1-5-8-25-13-6-7-15-14(10-13)12(11-20-15)9-16(17(22)23)21-18(24)26-19(2,3)4/h1,6-7,10-11,16,20H,8-9H2,2-4H3,(H,21,24)(H,22,23)
InChIKeyUXQALWBIVGOYGN-UHFFFAOYSA-N
XLogP2.70
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)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
(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156901408
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-enoxy-1H-indol-3-yl)propanoate
CID 138482456
(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86643510
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
CID 88979220
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid (CID 139431983) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid is C#CCOc1ccc2[nH]cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c2c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is UXQALWBIVGOYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-8-25-13-6-7-15-14(10-13)12(11-20-15)9-16(17(22)23)21-18(24)26-19(2,3)4/h1,6-7,10-11,16,20H,8-9H2,2-4H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 358.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 139431983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).