(2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid

C16H23NO5 — CID 100929351

IUPAC(2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC[C@H]1C=C(C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H]2CCC(=O)[C@H]2C1
InChIInChI=1S/C16H23NO5/c1-3-9-6-11-10(4-5-13(11)19)12(7-9)15(20)17-14(8(2)18)16(21)22/h7-11,14,18H,3-6H2,1-2H3,(H,17,20)(H,21,22)/t8-,9-,10+,11+,14+/m1/s1
InChIKeyQCUYMRSWABCZBI-WCCFOQQASA-N
MW309.36 g/mol
LogP0.89
Rot. Bonds5

About (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 100929351) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID100929351
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC[C@H]1C=C(C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H]2CCC(=O)[C@H]2C1
InChIInChI=1S/C16H23NO5/c1-3-9-6-11-10(4-5-13(11)19)12(7-9)15(20)17-14(8(2)18)16(21)22/h7-11,14,18H,3-6H2,1-2H3,(H,17,20)(H,21,22)/t8-,9-,10+,11+,14+/m1/s1
InChIKeyQCUYMRSWABCZBI-WCCFOQQASA-N
XLogP0.89
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 100929351) is (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid is CC[C@H]1C=C(C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H]2CCC(=O)[C@H]2C1.
What is the InChIKey of (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is QCUYMRSWABCZBI-WCCFOQQASA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-9-6-11-10(4-5-13(11)19)12(7-9)15(20)17-14(8(2)18)16(21)22/h7-11,14,18H,3-6H2,1-2H3,(H,17,20)(H,21,22)/t8-,9-,10+,11+,14+/m1/s1.
What are the key properties of (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 309.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 100929351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).