(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

C17H22N2O4 — CID 162691889

IUPAC(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
SMILESCc1ccc2c(c1)c(C[C@H](N)C(=O)O)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-10-5-6-14-12(7-10)11(8-13(18)15(20)21)9-19(14)16(22)23-17(2,3)4/h5-7,9,13H,8,18H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyOMVQYCUNMPBLSX-ZDUSSCGKSA-N
MW318.37 g/mol
LogP2.69
Rot. Bonds3

About (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (PubChem CID 162691889) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
PubChem CID162691889
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
SMILESCc1ccc2c(c1)c(C[C@H](N)C(=O)O)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-10-5-6-14-12(7-10)11(8-13(18)15(20)21)9-19(14)16(22)23-17(2,3)4/h5-7,9,13H,8,18H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyOMVQYCUNMPBLSX-ZDUSSCGKSA-N
XLogP2.69
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate
CID 132508200
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid
CID 101462815
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (CID 162691889) is (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is Cc1ccc2c(c1)c(C[C@H](N)C(=O)O)cn2C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The InChIKey is OMVQYCUNMPBLSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-5-6-14-12(7-10)11(8-13(18)15(20)21)9-19(14)16(22)23-17(2,3)4/h5-7,9,13H,8,18H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 162691889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).