(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

C27H28F3NO6 — CID 168751666

IUPAC(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H28F3NO6/c1-16(36-26(2,3)4)22(25(33)34)31-24(32)21-14-11-18-7-5-6-8-20(18)23(21)35-15-17-9-12-19(13-10-17)37-27(28,29)30/h5-14,16,22H,15H2,1-4H3,(H,31,32)(H,33,34)/t16-,22+/m1/s1
InChIKeyUCPCWWOJBXNXAW-ZHRRBRCNSA-N
MW519.52 g/mol
LogP5.70
Rot. Bonds9

About (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 168751666) has the molecular formula C27H28F3NO6 and a molecular weight of 519.52 g/mol. Its IUPAC name is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
PubChem CID168751666
Molecular FormulaC27H28F3NO6
Molecular Weight519.52 g/mol
Exact Mass519.19
IUPAC Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H28F3NO6/c1-16(36-26(2,3)4)22(25(33)34)31-24(32)21-14-11-18-7-5-6-8-20(18)23(21)35-15-17-9-12-19(13-10-17)37-27(28,29)30/h5-14,16,22H,15H2,1-4H3,(H,31,32)(H,33,34)/t16-,22+/m1/s1
InChIKeyUCPCWWOJBXNXAW-ZHRRBRCNSA-N
XLogP5.70
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
CID 168751627
(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751623
N-cyclobutyl-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carboxamide;formic acid
CID 174532511
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650
(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
CID 168751637
(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751601
(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751715
2-methyl-2-[[1-[(4-methylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11675248
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
methyl (2S)-2-[[7-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 168751677
(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751782
(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
CID 168751883

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (CID 168751666) is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The InChIKey is UCPCWWOJBXNXAW-ZHRRBRCNSA-N. The full InChI is InChI=1S/C27H28F3NO6/c1-16(36-26(2,3)4)22(25(33)34)31-24(32)21-14-11-18-7-5-6-8-20(18)23(21)35-15-17-9-12-19(13-10-17)37-27(28,29)30/h5-14,16,22H,15H2,1-4H3,(H,31,32)(H,33,34)/t16-,22+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 519.52 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 168751666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).