(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid

C24H28F3N5O4 — CID 70096435

IUPAC(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C24H28F3N5O4/c1-23(2,3)12-20(33)32-19(22(35)36)8-14-4-6-17(7-5-14)31-21(34)15-9-16(24(25,26)27)11-18(10-15)29-13-30-28/h4-7,9-11,13,19H,8,12,28H2,1-3H3,(H,29,30)(H,31,34)(H,32,33)(H,35,36)/t19-/m0/s1
InChIKeyAZTXMOGSUZNPFT-IBGZPJMESA-N
MW507.51 g/mol
LogP3.63
Rot. Bonds9

About (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid

(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid (PubChem CID 70096435) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
PubChem CID70096435
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C24H28F3N5O4/c1-23(2,3)12-20(33)32-19(22(35)36)8-14-4-6-17(7-5-14)31-21(34)15-9-16(24(25,26)27)11-18(10-15)29-13-30-28/h4-7,9-11,13,19H,8,12,28H2,1-3H3,(H,29,30)(H,31,34)(H,32,33)(H,35,36)/t19-/m0/s1
InChIKeyAZTXMOGSUZNPFT-IBGZPJMESA-N
XLogP3.63
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
CID 70116249
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
CID 70071906
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442
(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 102122767
2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid
CID 67616960
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid (CID 70096435) is (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid is CC(C)(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is AZTXMOGSUZNPFT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-23(2,3)12-20(33)32-19(22(35)36)8-14-4-6-17(7-5-14)31-21(34)15-9-16(24(25,26)27)11-18(10-15)29-13-30-28/h4-7,9-11,13,19H,8,12,28H2,1-3H3,(H,29,30)(H,31,34)(H,32,33)(H,35,36)/t19-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid?
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 507.51 g/mol, XLogP of 3.63, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70096435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).