2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid

C23H26F3N5O4 — CID 67583221

IUPAC2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
SMILESCC(C)CC(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C23H26F3N5O4/c1-13(2)7-20(32)31(28)19(22(34)35)10-14-5-3-4-6-18(14)21(33)15-8-16(23(24,25)26)11-17(9-15)29-12-30-27/h3-6,8-9,11-13,19H,7,10,27-28H2,1-2H3,(H,29,30)(H,34,35)
InChIKeyDWHWVVYCWGAQAJ-UHFFFAOYSA-N
MW493.49 g/mol
LogP2.80
Rot. Bonds10

About 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid

2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid (PubChem CID 67583221) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
PubChem CID67583221
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Name2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
SMILESCC(C)CC(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C23H26F3N5O4/c1-13(2)7-20(32)31(28)19(22(34)35)10-14-5-3-4-6-18(14)21(33)15-8-16(23(24,25)26)11-17(9-15)29-12-30-27/h3-6,8-9,11-13,19H,7,10,27-28H2,1-2H3,(H,29,30)(H,34,35)
InChIKeyDWHWVVYCWGAQAJ-UHFFFAOYSA-N
XLogP2.80
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[[3-(Diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid
CID 19076776
3-[4-[[3-(Diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid
CID 20667009
3-[4-[[3-(Hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 21191427
2-(3,3-Dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 21191484
3-[4-[[3-(Hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid
CID 21850741
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid
CID 22608682
(2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid
CID 57472150
2-[Amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
CID 67583296
2-[Amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
CID 67583331
2-[Amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
CID 67584341
3-[3,5-Difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid
CID 67602329
3-[3,5-Difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid
CID 67602923

Frequently Asked Questions

What is the IUPAC name of 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The IUPAC name of 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid (CID 67583221) is 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The canonical SMILES for 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid is CC(C)CC(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The InChIKey is DWHWVVYCWGAQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-13(2)7-20(32)31(28)19(22(34)35)10-14-5-3-4-6-18(14)21(33)15-8-16(23(24,25)26)11-17(9-15)29-12-30-27/h3-6,8-9,11-13,19H,7,10,27-28H2,1-2H3,(H,29,30)(H,34,35).
What are the key properties of 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid has a molecular weight of 493.49 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(3-methylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid is sourced from PubChem (CID 67583221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).