(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid

C26H23F3N2O5 — CID 168751623

IUPAC(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILES[C-]#[N+]c1ccc2ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c(OCc3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C26H23F3N2O5/c1-25(2,3)22(24(33)34)31-23(32)19-12-8-16-7-9-17(30-4)13-20(16)21(19)35-14-15-5-10-18(11-6-15)36-26(27,28)29/h5-13,22H,14H2,1-3H3,(H,31,32)(H,33,34)/t22-/m1/s1
InChIKeyLPQPPSRJLMUCPM-JOCHJYFZSA-N
MW500.47 g/mol
LogP6.10
Rot. Bonds7

About (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 168751623) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID168751623
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Name(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILES[C-]#[N+]c1ccc2ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c(OCc3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C26H23F3N2O5/c1-25(2,3)22(24(33)34)31-23(32)19-12-8-16-7-9-17(30-4)13-20(16)21(19)35-14-15-5-10-18(11-6-15)36-26(27,28)29/h5-13,22H,14H2,1-3H3,(H,31,32)(H,33,34)/t22-/m1/s1
InChIKeyLPQPPSRJLMUCPM-JOCHJYFZSA-N
XLogP6.10
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[[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
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
CID 168751637
methyl (2S)-2-[[7-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 168751677
(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
CID 168751883
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751818
N-cyclobutyl-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carboxamide;formic acid
CID 174532511
(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 168751813
(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145178
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 168751623) is (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid is [C-]#[N+]c1ccc2ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c(OCc3ccc(OC(F)(F)F)cc3)c2c1.
What is the InChIKey of (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is LPQPPSRJLMUCPM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-25(2,3)22(24(33)34)31-23(32)19-12-8-16-7-9-17(30-4)13-20(16)21(19)35-14-15-5-10-18(11-6-15)36-26(27,28)29/h5-13,22H,14H2,1-3H3,(H,31,32)(H,33,34)/t22-/m1/s1.
What are the key properties of (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 500.47 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 168751623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).