(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

C17H22N2O4 — CID 175887125

IUPAC(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
SMILESCN[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-10-11(9-13(18-4)15(20)21)12-7-5-6-8-14(12)19/h5-8,10,13,18H,9H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyVVXICWRHBZVYMC-CYBMUJFWSA-N
MW318.37 g/mol
LogP2.64
Rot. Bonds4

About (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (PubChem CID 175887125) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
PubChem CID175887125
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
SMILESCN[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-10-11(9-13(18-4)15(20)21)12-7-5-6-8-14(12)19/h5-8,10,13,18H,9H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyVVXICWRHBZVYMC-CYBMUJFWSA-N
XLogP2.64
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid
CID 69213730
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 167524860

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The IUPAC name of (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (CID 175887125) is (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is CN[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The InChIKey is VVXICWRHBZVYMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-10-11(9-13(18-4)15(20)21)12-7-5-6-8-14(12)19/h5-8,10,13,18H,9H2,1-4H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 175887125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).