(3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid

C13H19NO5 — CID 126445271

IUPAC(3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)CC(C)C)o1
InChIInChI=1S/C13H19NO5/c1-8(2)6-9(7-11(15)16)14-13(17)10-4-5-12(18-3)19-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1
InChIKeyOHQKOHYWACBGME-SECBINFHSA-N
MW269.30 g/mol
LogP1.91
Rot. Bonds7

About (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid

(3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid (PubChem CID 126445271) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid
PubChem CID126445271
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)CC(C)C)o1
InChIInChI=1S/C13H19NO5/c1-8(2)6-9(7-11(15)16)14-13(17)10-4-5-12(18-3)19-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1
InChIKeyOHQKOHYWACBGME-SECBINFHSA-N
XLogP1.91
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid?
The IUPAC name of (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid (CID 126445271) is (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)CC(C)C)o1.
What is the InChIKey of (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid?
The InChIKey is OHQKOHYWACBGME-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO5/c1-8(2)6-9(7-11(15)16)14-13(17)10-4-5-12(18-3)19-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1.
What are the key properties of (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid?
(3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid is sourced from PubChem (CID 126445271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).