(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

C24H22F3NO5 — CID 156751362

IUPAC(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCO[C@@H](C)[C@H](NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H22F3NO5/c1-14(32-2)20(23(30)31)28-22(29)19-12-9-16-5-3-4-6-18(16)21(19)33-13-15-7-10-17(11-8-15)24(25,26)27/h3-12,14,20H,13H2,1-2H3,(H,28,29)(H,30,31)/t14-,20-/m0/s1
InChIKeyBHCVDIBVLOQXEA-XOBRGWDASA-N
MW461.44 g/mol
LogP4.66
Rot. Bonds8

About (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 156751362) has the molecular formula C24H22F3NO5 and a molecular weight of 461.44 g/mol. Its IUPAC name is (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
PubChem CID156751362
Molecular FormulaC24H22F3NO5
Molecular Weight461.44 g/mol
Exact Mass461.15
IUPAC Name(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCO[C@@H](C)[C@H](NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H22F3NO5/c1-14(32-2)20(23(30)31)28-22(29)19-12-9-16-5-3-4-6-18(16)21(19)33-13-15-7-10-17(11-8-15)24(25,26)27/h3-12,14,20H,13H2,1-2H3,(H,28,29)(H,30,31)/t14-,20-/m0/s1
InChIKeyBHCVDIBVLOQXEA-XOBRGWDASA-N
XLogP4.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
1-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethanone
CID 143253149
3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
CID 162552190
(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751782
2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
CID 162552175
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751818
(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751647
2-methyl-2-[[1-[(4-methylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11675248
(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751884
2-methyl-2-[[1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 58370198
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (CID 156751362) is (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is CO[C@@H](C)[C@H](NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The InChIKey is BHCVDIBVLOQXEA-XOBRGWDASA-N. The full InChI is InChI=1S/C24H22F3NO5/c1-14(32-2)20(23(30)31)28-22(29)19-12-9-16-5-3-4-6-18(16)21(19)33-13-15-7-10-17(11-8-15)24(25,26)27/h3-12,14,20H,13H2,1-2H3,(H,28,29)(H,30,31)/t14-,20-/m0/s1.
What are the key properties of (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 461.44 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 156751362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).