(2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C28H47NO6S — CID 147064472

IUPAC(2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)O)C(=O)O
InChIInChI=1S/C28H47NO6S/c1-19(2)11-9-12-20(3)13-10-14-21(4)15-16-36-18-24(27(33)34)29-26(32)23(22(5)30)17-25(31)35-28(6,7)8/h11,13,15,22-24,30H,9-10,12,14,16-18H2,1-8H3,(H,29,32)(H,33,34)/b20-13+,21-15+/t22?,23-,24-/m0/s1
InChIKeyBDUNRZVUYBURGP-QDONOHJBSA-N
MW525.75 g/mol
LogP5.44
Rot. Bonds16

About (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 147064472) has the molecular formula C28H47NO6S and a molecular weight of 525.75 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID147064472
Molecular FormulaC28H47NO6S
Molecular Weight525.75 g/mol
Exact Mass525.31
IUPAC Name(2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)O)C(=O)O
InChIInChI=1S/C28H47NO6S/c1-19(2)11-9-12-20(3)13-10-14-21(4)15-16-36-18-24(27(33)34)29-26(32)23(22(5)30)17-25(31)35-28(6,7)8/h11,13,15,22-24,30H,9-10,12,14,16-18H2,1-8H3,(H,29,32)(H,33,34)/b20-13+,21-15+/t22?,23-,24-/m0/s1
InChIKeyBDUNRZVUYBURGP-QDONOHJBSA-N
XLogP5.44
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.75
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 147064472) is (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is BDUNRZVUYBURGP-QDONOHJBSA-N. The full InChI is InChI=1S/C28H47NO6S/c1-19(2)11-9-12-20(3)13-10-14-21(4)15-16-36-18-24(27(33)34)29-26(32)23(22(5)30)17-25(31)35-28(6,7)8/h11,13,15,22-24,30H,9-10,12,14,16-18H2,1-8H3,(H,29,32)(H,33,34)/b20-13+,21-15+/t22?,23-,24-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 525.75 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 147064472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).