(2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid

C22H26F3N5O5S — CID 70071459

IUPAC(2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid
SMILESCCCCS(=O)(=O)N(NC(=O)c1cc(C(F)(F)F)ccc1/N=C/NN)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H26F3N5O5S/c1-2-3-11-36(34,35)30(19(21(32)33)12-15-7-5-4-6-8-15)29-20(31)17-13-16(22(23,24)25)9-10-18(17)27-14-28-26/h4-10,13-14,19H,2-3,11-12,26H2,1H3,(H,27,28)(H,29,31)(H,32,33)/t19-/m0/s1
InChIKeyWDDQQTRZWGPOCS-IBGZPJMESA-N
MW529.54 g/mol
LogP2.60
Rot. Bonds12

About (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid

(2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid (PubChem CID 70071459) has the molecular formula C22H26F3N5O5S and a molecular weight of 529.54 g/mol. Its IUPAC name is (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid
PubChem CID70071459
Molecular FormulaC22H26F3N5O5S
Molecular Weight529.54 g/mol
Exact Mass529.16
IUPAC Name(2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid
SMILESCCCCS(=O)(=O)N(NC(=O)c1cc(C(F)(F)F)ccc1/N=C/NN)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H26F3N5O5S/c1-2-3-11-36(34,35)30(19(21(32)33)12-15-7-5-4-6-8-15)29-20(31)17-13-16(22(23,24)25)9-10-18(17)27-14-28-26/h4-10,13-14,19H,2-3,11-12,26H2,1H3,(H,27,28)(H,29,31)(H,32,33)/t19-/m0/s1
InChIKeyWDDQQTRZWGPOCS-IBGZPJMESA-N
XLogP2.60
TPSA154.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
CID 70071027
(2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67583319
(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 125045170
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 3406154
2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100622630
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 100579954
2-[[(2E,4E)-5-chloro-2-ethylhepta-2,4-dienoyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid
CID 142192675
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
N-benzyl-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133152690
(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100692537
1-[2-amino-5-(trifluoromethyl)phenyl]-2-phenylethanone
CID 112556286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid (CID 70071459) is (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid is CCCCS(=O)(=O)N(NC(=O)c1cc(C(F)(F)F)ccc1/N=C/NN)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid?
The InChIKey is WDDQQTRZWGPOCS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26F3N5O5S/c1-2-3-11-36(34,35)30(19(21(32)33)12-15-7-5-4-6-8-15)29-20(31)17-13-16(22(23,24)25)9-10-18(17)27-14-28-26/h4-10,13-14,19H,2-3,11-12,26H2,1H3,(H,27,28)(H,29,31)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid?
(2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid has a molecular weight of 529.54 g/mol, XLogP of 2.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70071459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).