(2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid

C25H34FNO5 — CID 130192398

IUPAC(2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid
SMILESC=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2C2CC2)C1
InChIInChI=1S/C25H34FNO5/c1-5-25(11-14(2)8-15(3)12-25)13-32-21-10-20(26)19(9-18(21)17-6-7-17)23(29)27-22(16(4)28)24(30)31/h9-10,15-17,22,28H,2,5-8,11-13H2,1,3-4H3,(H,27,29)(H,30,31)/t15?,16-,22+,25?/m1/s1
InChIKeyADTVGCHPNLXCMJ-YAAVBXRZSA-N
MW447.55 g/mol
LogP4.42
Rot. Bonds9

About (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 130192398) has the molecular formula C25H34FNO5 and a molecular weight of 447.55 g/mol. Its IUPAC name is (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid
PubChem CID130192398
Molecular FormulaC25H34FNO5
Molecular Weight447.55 g/mol
Exact Mass447.24
IUPAC Name(2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid
SMILESC=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2C2CC2)C1
InChIInChI=1S/C25H34FNO5/c1-5-25(11-14(2)8-15(3)12-25)13-32-21-10-20(26)19(9-18(21)17-6-7-17)23(29)27-22(16(4)28)24(30)31/h9-10,15-17,22,28H,2,5-8,11-13H2,1,3-4H3,(H,27,29)(H,30,31)/t15?,16-,22+,25?/m1/s1
InChIKeyADTVGCHPNLXCMJ-YAAVBXRZSA-N
XLogP4.42
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid (CID 130192398) is (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid is C=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2C2CC2)C1.
What is the InChIKey of (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ADTVGCHPNLXCMJ-YAAVBXRZSA-N. The full InChI is InChI=1S/C25H34FNO5/c1-5-25(11-14(2)8-15(3)12-25)13-32-21-10-20(26)19(9-18(21)17-6-7-17)23(29)27-22(16(4)28)24(30)31/h9-10,15-17,22,28H,2,5-8,11-13H2,1,3-4H3,(H,27,29)(H,30,31)/t15?,16-,22+,25?/m1/s1.
What are the key properties of (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 447.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 130192398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).