(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid

C15H18N2O4 — CID 10017089

IUPAC(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
SMILESCCOC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-21-14(20)17-15(2,13(18)19)8-10-9-16-12-7-5-4-6-11(10)12/h4-7,9,16H,3,8H2,1-2H3,(H,17,20)(H,18,19)/t15-/m1/s1
InChIKeyGXVCATJZMXNBDT-OAHLLOKOSA-N
MW290.32 g/mol
LogP2.30
Rot. Bonds5

About (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid

(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 10017089) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID10017089
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
SMILESCCOC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-21-14(20)17-15(2,13(18)19)8-10-9-16-12-7-5-4-6-11(10)12/h4-7,9,16H,3,8H2,1-2H3,(H,17,20)(H,18,19)/t15-/m1/s1
InChIKeyGXVCATJZMXNBDT-OAHLLOKOSA-N
XLogP2.30
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid
CID 22838884
(2R)-3-(1H-indol-3-yl)-2-methyl-2-[(2-methylcyclohexyl)oxycarbonylamino]propanoic acid
CID 10428483
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
CID 68722431
methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22838883
2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 129191810
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 10577242
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid (CID 10017089) is (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid is CCOC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is GXVCATJZMXNBDT-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-21-14(20)17-15(2,13(18)19)8-10-9-16-12-7-5-4-6-11(10)12/h4-7,9,16H,3,8H2,1-2H3,(H,17,20)(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid?
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 10017089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).