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

C29H25F3N4O4 — CID 168751782

IUPAC(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESNC(N)=Nc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2OCc2ccc(C(F)(F)F)cc2)C(=O)O)cc1
InChIInChI=1S/C29H25F3N4O4/c30-29(31,32)20-10-5-18(6-11-20)16-40-25-22-4-2-1-3-19(22)9-14-23(25)26(37)36-24(27(38)39)15-17-7-12-21(13-8-17)35-28(33)34/h1-14,24H,15-16H2,(H,36,37)(H,38,39)(H4,33,34,35)/t24-/m0/s1
InChIKeyZEKLKSWLQRDWPC-DEOSSOPVSA-N
MW550.54 g/mol
LogP4.77
Rot. Bonds9

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

(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 168751782) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID168751782
Molecular FormulaC29H25F3N4O4
Molecular Weight550.54 g/mol
Exact Mass550.18
IUPAC Name(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESNC(N)=Nc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2OCc2ccc(C(F)(F)F)cc2)C(=O)O)cc1
InChIInChI=1S/C29H25F3N4O4/c30-29(31,32)20-10-5-18(6-11-20)16-40-25-22-4-2-1-3-19(22)9-14-23(25)26(37)36-24(27(38)39)15-17-7-12-21(13-8-17)35-28(33)34/h1-14,24H,15-16H2,(H,36,37)(H,38,39)(H4,33,34,35)/t24-/m0/s1
InChIKeyZEKLKSWLQRDWPC-DEOSSOPVSA-N
XLogP4.77
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650
(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 156751362
3-(4-fluorophenyl)-2-[[1-(2-phenylethoxy)naphthalene-2-carbonyl]amino]propanoic acid
CID 69077665
1-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethanone
CID 143253149
4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid
CID 134537854
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738
3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
CID 162552190
3-(4-fluorophenyl)-2-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid
CID 69079313
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
CID 162552175
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751818

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (CID 168751782) is (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is NC(N)=Nc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2OCc2ccc(C(F)(F)F)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is ZEKLKSWLQRDWPC-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c30-29(31,32)20-10-5-18(6-11-20)16-40-25-22-4-2-1-3-19(22)9-14-23(25)26(37)36-24(27(38)39)15-17-7-12-21(13-8-17)35-28(33)34/h1-14,24H,15-16H2,(H,36,37)(H,38,39)(H4,33,34,35)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 550.54 g/mol, XLogP of 4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 168751782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).