(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid

C15H18N2O4 — CID 126483278

IUPAC(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
SMILESCCOC(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-21-15(20)16-12(14(18)19)8-10-9-17(2)13-7-5-4-6-11(10)13/h4-7,9,12H,3,8H2,1-2H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyKNBATYOXDYQJBW-GFCCVEGCSA-N
MW290.32 g/mol
LogP1.92
Rot. Bonds5

About (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid

(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 126483278) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
PubChem CID126483278
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
SMILESCCOC(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-21-15(20)16-12(14(18)19)8-10-9-17(2)13-7-5-4-6-11(10)13/h4-7,9,12H,3,8H2,1-2H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyKNBATYOXDYQJBW-GFCCVEGCSA-N
XLogP1.92
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
CID 91531655
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
fermium;(2S)-3-(1-methylindol-3-yl)-2-(oxomethylamino)propanoic acid
CID 168915547
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 162305317

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid (CID 126483278) is (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid is CCOC(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is KNBATYOXDYQJBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-21-15(20)16-12(14(18)19)8-10-9-17(2)13-7-5-4-6-11(10)13/h4-7,9,12H,3,8H2,1-2H3,(H,16,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid?
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 126483278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).