(2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid

C19H30N2O4 — CID 118549467

IUPAC(2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(O[C@H](C)CC2CC2)ccn1)C(=O)O
InChIInChI=1S/C19H30N2O4/c1-12(2)8-17(20)19(24,18(22)23)11-15-10-16(6-7-21-15)25-13(3)9-14-4-5-14/h6-7,10,12-14,17,24H,4-5,8-9,11,20H2,1-3H3,(H,22,23)/t13-,17+,19-/m1/s1
InChIKeyYLKHAUHZCVMCJX-XVGQJIODSA-N
MW350.46 g/mol
LogP2.38
Rot. Bonds10

About (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid

(2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 118549467) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID118549467
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(O[C@H](C)CC2CC2)ccn1)C(=O)O
InChIInChI=1S/C19H30N2O4/c1-12(2)8-17(20)19(24,18(22)23)11-15-10-16(6-7-21-15)25-13(3)9-14-4-5-14/h6-7,10,12-14,17,24H,4-5,8-9,11,20H2,1-3H3,(H,22,23)/t13-,17+,19-/m1/s1
InChIKeyYLKHAUHZCVMCJX-XVGQJIODSA-N
XLogP2.38
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (CID 118549467) is (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is CC(C)C[C@H](N)[C@](O)(Cc1cc(O[C@H](C)CC2CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is YLKHAUHZCVMCJX-XVGQJIODSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-12(2)8-17(20)19(24,18(22)23)11-15-10-16(6-7-21-15)25-13(3)9-14-4-5-14/h6-7,10,12-14,17,24H,4-5,8-9,11,20H2,1-3H3,(H,22,23)/t13-,17+,19-/m1/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
(2R,3S)-3-amino-2-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.38, 10 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-[[4-[(2R)-1-cyclopropylpropan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 118549467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).