(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid

C19H29NO7 — CID 155255749

IUPAC(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid
SMILESC=C(CC(=O)OC1CCCCCCC1)C(=O)O[C@@H](C)[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C19H29NO7/c1-12(11-16(22)27-15-9-7-5-4-6-8-10-15)19(25)26-13(2)17(18(23)24)20-14(3)21/h13,15,17H,1,4-11H2,2-3H3,(H,20,21)(H,23,24)/t13-,17+/m0/s1
InChIKeyLEKPPJVPBQEBLG-SUMWQHHRSA-N
MW383.44 g/mol
LogP2.11
Rot. Bonds8

About (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid

(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid (PubChem CID 155255749) has the molecular formula C19H29NO7 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid
PubChem CID155255749
Molecular FormulaC19H29NO7
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC Name(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid
SMILESC=C(CC(=O)OC1CCCCCCC1)C(=O)O[C@@H](C)[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C19H29NO7/c1-12(11-16(22)27-15-9-7-5-4-6-8-10-15)19(25)26-13(2)17(18(23)24)20-14(3)21/h13,15,17H,1,4-11H2,2-3H3,(H,20,21)(H,23,24)/t13-,17+/m0/s1
InChIKeyLEKPPJVPBQEBLG-SUMWQHHRSA-N
XLogP2.11
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate
CID 155259699
2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid
CID 155255476
2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
CID 155255732
4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate
CID 155255692
cyclohexyl 3-chlorobutanoate
CID 19736706
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclododecyl 2-methylidenebutanoate
CID 57244431
cyclohexyl 3,5-dioxoheptanoate
CID 139634399
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclopentyl 2-(propan-2-ylamino)acetate
CID 45098593
dicyclononyl carbonate
CID 139618210

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid?
The IUPAC name of (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid (CID 155255749) is (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid?
The canonical SMILES for (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid is C=C(CC(=O)OC1CCCCCCC1)C(=O)O[C@@H](C)[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid?
The InChIKey is LEKPPJVPBQEBLG-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H29NO7/c1-12(11-16(22)27-15-9-7-5-4-6-8-10-15)19(25)26-13(2)17(18(23)24)20-14(3)21/h13,15,17H,1,4-11H2,2-3H3,(H,20,21)(H,23,24)/t13-,17+/m0/s1.
What are the key properties of (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid?
(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid has a molecular weight of 383.44 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid is sourced from PubChem (CID 155255749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).