(2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C17H20N2O4 — CID 124683022

IUPAC(2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCO[C@@H]1C[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-2-23-15-8-12(15)16(20)19-14(17(21)22)7-10-9-18-13-6-4-3-5-11(10)13/h3-6,9,12,14-15,18H,2,7-8H2,1H3,(H,19,20)(H,21,22)/t12-,14-,15+/m0/s1
InChIKeyQJMGOXAOKMHUBJ-AEGPPILISA-N
MW316.36 g/mol
LogP1.70
Rot. Bonds7

About (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124683022) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID124683022
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCO[C@@H]1C[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-2-23-15-8-12(15)16(20)19-14(17(21)22)7-10-9-18-13-6-4-3-5-11(10)13/h3-6,9,12,14-15,18H,2,7-8H2,1H3,(H,19,20)(H,21,22)/t12-,14-,15+/m0/s1
InChIKeyQJMGOXAOKMHUBJ-AEGPPILISA-N
XLogP1.70
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

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CID 84569182
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3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
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CID 95066275
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CID 159251038
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3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
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2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 124683022) is (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCO[C@@H]1C[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QJMGOXAOKMHUBJ-AEGPPILISA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-23-15-8-12(15)16(20)19-14(17(21)22)7-10-9-18-13-6-4-3-5-11(10)13/h3-6,9,12,14-15,18H,2,7-8H2,1H3,(H,19,20)(H,21,22)/t12-,14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124683022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).