(2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid

C22H31NO5 — CID 10110899

IUPAC(2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
SMILESCOCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIInChI=1S/C22H31NO5/c1-28-11-8-18(19(25)26)12-21(9-4-5-10-21)20(27)23-22(15-24)13-16-6-2-3-7-17(16)14-22/h2-3,6-7,18,24H,4-5,8-15H2,1H3,(H,23,27)(H,25,26)/t18-/m1/s1
InChIKeyGQXPQLZHUYKTKG-GOSISDBHSA-N
MW389.49 g/mol
LogP2.32
Rot. Bonds9

About (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid

(2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid (PubChem CID 10110899) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
PubChem CID10110899
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
SMILESCOCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIInChI=1S/C22H31NO5/c1-28-11-8-18(19(25)26)12-21(9-4-5-10-21)20(27)23-22(15-24)13-16-6-2-3-7-17(16)14-22/h2-3,6-7,18,24H,4-5,8-15H2,1H3,(H,23,27)(H,25,26)/t18-/m1/s1
InChIKeyGQXPQLZHUYKTKG-GOSISDBHSA-N
XLogP2.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The IUPAC name of (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid (CID 10110899) is (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The canonical SMILES for (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid is COCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The InChIKey is GQXPQLZHUYKTKG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31NO5/c1-28-11-8-18(19(25)26)12-21(9-4-5-10-21)20(27)23-22(15-24)13-16-6-2-3-7-17(16)14-22/h2-3,6-7,18,24H,4-5,8-15H2,1H3,(H,23,27)(H,25,26)/t18-/m1/s1.
What are the key properties of (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
(2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid has a molecular weight of 389.49 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid is sourced from PubChem (CID 10110899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).