(2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

C17H26N2O5 — CID 144968288

IUPAC(2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CO)c2)CC1
InChIInChI=1S/C17H26N2O5/c1-11-2-4-13(5-3-11)24-14-6-7-19-12(8-14)9-17(23,16(21)22)15(18)10-20/h6-8,11,13,15,20,23H,2-5,9-10,18H2,1H3,(H,21,22)/t11?,13?,15-,17+/m0/s1
InChIKeyKZFYWNIXLBDWMY-KOFWRZPESA-N
MW338.40 g/mol
LogP0.72
Rot. Bonds7

About (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

(2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (PubChem CID 144968288) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
PubChem CID144968288
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CO)c2)CC1
InChIInChI=1S/C17H26N2O5/c1-11-2-4-13(5-3-11)24-14-6-7-19-12(8-14)9-17(23,16(21)22)15(18)10-20/h6-8,11,13,15,20,23H,2-5,9-10,18H2,1H3,(H,21,22)/t11?,13?,15-,17+/m0/s1
InChIKeyKZFYWNIXLBDWMY-KOFWRZPESA-N
XLogP0.72
TPSA125.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The IUPAC name of (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (CID 144968288) is (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CO)c2)CC1.
What is the InChIKey of (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The InChIKey is KZFYWNIXLBDWMY-KOFWRZPESA-N. The full InChI is InChI=1S/C17H26N2O5/c1-11-2-4-13(5-3-11)24-14-6-7-19-12(8-14)9-17(23,16(21)22)15(18)10-20/h6-8,11,13,15,20,23H,2-5,9-10,18H2,1H3,(H,21,22)/t11?,13?,15-,17+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
(2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid has a molecular weight of 338.40 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 144968288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).