(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid

C20H30N2O4 — CID 118549468

IUPAC(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1nccc2c1CC(CCC1CC1)O2)C(=O)O
InChIInChI=1S/C20H30N2O4/c1-12(2)9-18(21)20(25,19(23)24)11-16-15-10-14(6-5-13-3-4-13)26-17(15)7-8-22-16/h7-8,12-14,18,25H,3-6,9-11,21H2,1-2H3,(H,23,24)/t14?,18-,20+/m0/s1
InChIKeyBDCXOZLCQHGDBD-GUOVVMSNSA-N
MW362.47 g/mol
LogP2.31
Rot. Bonds9

About (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid

(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 118549468) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID118549468
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1nccc2c1CC(CCC1CC1)O2)C(=O)O
InChIInChI=1S/C20H30N2O4/c1-12(2)9-18(21)20(25,19(23)24)11-16-15-10-14(6-5-13-3-4-13)26-17(15)7-8-22-16/h7-8,12-14,18,25H,3-6,9-11,21H2,1-2H3,(H,23,24)/t14?,18-,20+/m0/s1
InChIKeyBDCXOZLCQHGDBD-GUOVVMSNSA-N
XLogP2.31
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid (CID 118549468) is (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid is CC(C)C[C@H](N)[C@](O)(Cc1nccc2c1CC(CCC1CC1)O2)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is BDCXOZLCQHGDBD-GUOVVMSNSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-12(2)9-18(21)20(25,19(23)24)11-16-15-10-14(6-5-13-3-4-13)26-17(15)7-8-22-16/h7-8,12-14,18,25H,3-6,9-11,21H2,1-2H3,(H,23,24)/t14?,18-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid?
(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 118549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).