formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate

C17H20N2O5 — CID 139991923

IUPACformyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate
SMILES[2H]CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC=O
InChIInChI=1S/C17H20N2O5/c1-17(2,3)24-16(22)19-14(15(21)23-10-20)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)/t14-/m0/s1/i1D
InChIKeyXXCWLCRUTUQOQY-VVKGUEAQSA-N
MW333.36 g/mol
LogP2.30
Rot. Bonds5

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

formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 139991923) has the molecular formula C17H20N2O5 and a molecular weight of 333.36 g/mol. Its IUPAC name is formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameformyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID139991923
Molecular FormulaC17H20N2O5
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Nameformyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate
SMILES[2H]CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC=O
InChIInChI=1S/C17H20N2O5/c1-17(2,3)24-16(22)19-14(15(21)23-10-20)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)/t14-/m0/s1/i1D
InChIKeyXXCWLCRUTUQOQY-VVKGUEAQSA-N
XLogP2.30
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
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
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
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
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766

Frequently Asked Questions

What is the IUPAC name of formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate (CID 139991923) is formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate is [2H]CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC=O.
What is the InChIKey of formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is XXCWLCRUTUQOQY-VVKGUEAQSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-17(2,3)24-16(22)19-14(15(21)23-10-20)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)/t14-/m0/s1/i1D.
What are the key properties of formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate?
formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 333.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 139991923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).