[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium

C17H18Cl3N2O+ — CID 2576614

IUPAC[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H17Cl3N2O/c1-10(12-6-4-3-5-7-12)21-11(2)17(23)22-16-9-14(19)13(18)8-15(16)20/h3-11,21H,1-2H3,(H,22,23)/p+1/t10-,11+/m1/s1
InChIKeyMPAUIXLAVDZIEW-MNOVXSKESA-O
MW372.70 g/mol
LogP4.30
Rot. Bonds5

About [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium

[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium (PubChem CID 2576614) has the molecular formula C17H18Cl3N2O+ and a molecular weight of 372.70 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium
PubChem CID2576614
Molecular FormulaC17H18Cl3N2O+
Molecular Weight372.70 g/mol
Exact Mass371.05
IUPAC Name[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H17Cl3N2O/c1-10(12-6-4-3-5-7-12)21-11(2)17(23)22-16-9-14(19)13(18)8-15(16)20/h3-11,21H,1-2H3,(H,22,23)/p+1/t10-,11+/m1/s1
InChIKeyMPAUIXLAVDZIEW-MNOVXSKESA-O
XLogP4.30
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248794
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248578
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248668
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248772
(3R)-3-phenyl-N-(2,4,5-trichlorophenyl)butanamide
CID 798501
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9451661
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248610
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248614
3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 107020178
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248740
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium?
The IUPAC name of [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium (CID 2576614) is [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium is C[C@H]([NH2+][C@H](C)c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium?
The InChIKey is MPAUIXLAVDZIEW-MNOVXSKESA-O. The full InChI is InChI=1S/C17H17Cl3N2O/c1-10(12-6-4-3-5-7-12)21-11(2)17(23)22-16-9-14(19)13(18)8-15(16)20/h3-11,21H,1-2H3,(H,22,23)/p+1/t10-,11+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium?
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium has a molecular weight of 372.70 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 2576614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).