(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid

C27H38FNO4 — CID 130192317

IUPAC(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(C2CC2)c(OCCCC2CC3CCCC(C2)C3)cc1F)C(=O)O
InChIInChI=1S/C27H38FNO4/c1-16(2)25(27(31)32)29-26(30)22-14-21(20-8-9-20)24(15-23(22)28)33-10-4-7-19-12-17-5-3-6-18(11-17)13-19/h14-20,25H,3-13H2,1-2H3,(H,29,30)(H,31,32)/t17?,18?,19?,25-/m0/s1
InChIKeyITBIXBQVIACLFN-BWHLHEOVSA-N
MW459.60 g/mol
LogP5.92
Rot. Bonds10

About (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid (PubChem CID 130192317) has the molecular formula C27H38FNO4 and a molecular weight of 459.60 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid
PubChem CID130192317
Molecular FormulaC27H38FNO4
Molecular Weight459.60 g/mol
Exact Mass459.28
IUPAC Name(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(C2CC2)c(OCCCC2CC3CCCC(C2)C3)cc1F)C(=O)O
InChIInChI=1S/C27H38FNO4/c1-16(2)25(27(31)32)29-26(30)22-14-21(20-8-9-20)24(15-23(22)28)33-10-4-7-19-12-17-5-3-6-18(11-17)13-19/h14-20,25H,3-13H2,1-2H3,(H,29,30)(H,31,32)/t17?,18?,19?,25-/m0/s1
InChIKeyITBIXBQVIACLFN-BWHLHEOVSA-N
XLogP5.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid
CID 135158391
4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
CID 123438827
4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide
CID 130457847
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
CID 135328508
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
(2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid
CID 130192398
methyl 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methoxypropanoate
CID 129315065
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid
CID 118653703
2-[[5-cyclopropyl-2-fluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 138699732
cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid
CID 144996464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid (CID 130192317) is (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc(C2CC2)c(OCCCC2CC3CCCC(C2)C3)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is ITBIXBQVIACLFN-BWHLHEOVSA-N. The full InChI is InChI=1S/C27H38FNO4/c1-16(2)25(27(31)32)29-26(30)22-14-21(20-8-9-20)24(15-23(22)28)33-10-4-7-19-12-17-5-3-6-18(11-17)13-19/h14-20,25H,3-13H2,1-2H3,(H,29,30)(H,31,32)/t17?,18?,19?,25-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 459.60 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 130192317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).