3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid

C16H25NO7 — CID 141234355

IUPAC3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCC1=C(COC(=O)NCC(CC(=O)O)CC(C)C)C(O)C(=O)C1O
InChIInChI=1S/C16H25NO7/c1-8(2)4-10(5-12(18)19)6-17-16(23)24-7-11-9(3)13(20)15(22)14(11)21/h8,10,13-14,20-21H,4-7H2,1-3H3,(H,17,23)(H,18,19)
InChIKeyBBXNOUYDTUBKRI-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.47
Rot. Bonds8

About 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid

3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid (PubChem CID 141234355) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid
PubChem CID141234355
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCC1=C(COC(=O)NCC(CC(=O)O)CC(C)C)C(O)C(=O)C1O
InChIInChI=1S/C16H25NO7/c1-8(2)4-10(5-12(18)19)6-17-16(23)24-7-11-9(3)13(20)15(22)14(11)21/h8,10,13-14,20-21H,4-7H2,1-3H3,(H,17,23)(H,18,19)
InChIKeyBBXNOUYDTUBKRI-UHFFFAOYSA-N
XLogP0.47
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methyl carbamate
CID 141094853
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
CID 65492664
5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid
CID 10341588
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
CID 65494748
(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65494915

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid (CID 141234355) is 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid is CC1=C(COC(=O)NCC(CC(=O)O)CC(C)C)C(O)C(=O)C1O.
What is the InChIKey of 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid?
The InChIKey is BBXNOUYDTUBKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-8(2)4-10(5-12(18)19)6-17-16(23)24-7-11-9(3)13(20)15(22)14(11)21/h8,10,13-14,20-21H,4-7H2,1-3H3,(H,17,23)(H,18,19).
What are the key properties of 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid?
3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid has a molecular weight of 343.38 g/mol, XLogP of 0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 141234355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).