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

C17H22N2O5 — CID 54263574

IUPAC(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc2[nH]cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c2c1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-14(15(20)21)7-10-9-18-13-6-5-11(23-4)8-12(10)13/h5-6,8-9,14,18H,7H2,1-4H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKeyRFEFILRKWWZSFK-CQSZACIVSA-N
MW334.37 g/mol
LogP2.70
Rot. Bonds5

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

(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 54263574) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID54263574
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc2[nH]cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c2c1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-14(15(20)21)7-10-9-18-13-6-5-11(23-4)8-12(10)13/h5-6,8-9,14,18H,7H2,1-4H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKeyRFEFILRKWWZSFK-CQSZACIVSA-N
XLogP2.70
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
CID 139431983
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156901408
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86643510
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-enoxy-1H-indol-3-yl)propanoate
CID 138482456
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 22809500
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)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
2-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
CID 22309405

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 54263574) is (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc2[nH]cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c2c1.
What is the InChIKey of (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RFEFILRKWWZSFK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-14(15(20)21)7-10-9-18-13-6-5-11(23-4)8-12(10)13/h5-6,8-9,14,18H,7H2,1-4H3,(H,19,22)(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 54263574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).