(2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid

C12H15NO6 — CID 107820212

IUPAC(2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1occc1C)C(=O)O
InChIInChI=1S/C12H15NO6/c1-7-5-6-19-10(7)11(15)13-8(12(16)17)3-4-9(14)18-2/h5-6,8H,3-4H2,1-2H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyKCTNVBZEIPKMOH-QMMMGPOBSA-N
MW269.25 g/mol
LogP0.72
Rot. Bonds6

About (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 107820212) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid
PubChem CID107820212
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name(2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1occc1C)C(=O)O
InChIInChI=1S/C12H15NO6/c1-7-5-6-19-10(7)11(15)13-8(12(16)17)3-4-9(14)18-2/h5-6,8H,3-4H2,1-2H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyKCTNVBZEIPKMOH-QMMMGPOBSA-N
XLogP0.72
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]pentanoic acid
CID 81076747
5-methoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 82786310
2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid
CID 16776859
2-[(2-chlorofuran-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106683604
(2S)-2-[(3-methylfuran-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30049147
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2S)-5-ethoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 107039288
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
3-(4-hydroxyphenyl)-2-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 16771699
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
5-methoxy-2-[(3-methylpyridine-2-carbonyl)amino]-5-oxopentanoic acid
CID 82786990
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid (CID 107820212) is (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1occc1C)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is KCTNVBZEIPKMOH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO6/c1-7-5-6-19-10(7)11(15)13-8(12(16)17)3-4-9(14)18-2/h5-6,8H,3-4H2,1-2H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 269.25 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107820212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).