(2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide

C21H22F3N3O4 — CID 118237055

IUPAC(2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide
SMILESCC(C)(N)[C@@H](C(=O)NO)N(C(=O)C(F)(F)F)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1
InChIInChI=1S/C21H22F3N3O4/c1-20(2,25)17(18(29)26-31)27(19(30)21(22,23)24)16-9-7-13(8-10-16)5-3-4-6-14-11-15(14)12-28/h7-10,14-15,17,28,31H,11-12,25H2,1-2H3,(H,26,29)/t14-,15+,17-/m1/s1
InChIKeyAPZOYPNRKLXEIO-HLLBOEOZSA-N
MW437.42 g/mol
LogP1.18
Rot. Bonds5

About (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide

(2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide (PubChem CID 118237055) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide
PubChem CID118237055
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name(2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide
SMILESCC(C)(N)[C@@H](C(=O)NO)N(C(=O)C(F)(F)F)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1
InChIInChI=1S/C21H22F3N3O4/c1-20(2,25)17(18(29)26-31)27(19(30)21(22,23)24)16-9-7-13(8-10-16)5-3-4-6-14-11-15(14)12-28/h7-10,14-15,17,28,31H,11-12,25H2,1-2H3,(H,26,29)/t14-,15+,17-/m1/s1
InChIKeyAPZOYPNRKLXEIO-HLLBOEOZSA-N
XLogP1.18
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide?
The IUPAC name of (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide (CID 118237055) is (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide.
What is the SMILES notation for (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide?
The canonical SMILES for (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide is CC(C)(N)[C@@H](C(=O)NO)N(C(=O)C(F)(F)F)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1.
What is the InChIKey of (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide?
The InChIKey is APZOYPNRKLXEIO-HLLBOEOZSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-20(2,25)17(18(29)26-31)27(19(30)21(22,23)24)16-9-7-13(8-10-16)5-3-4-6-14-11-15(14)12-28/h7-10,14-15,17,28,31H,11-12,25H2,1-2H3,(H,26,29)/t14-,15+,17-/m1/s1.
What are the key properties of (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide?
(2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide has a molecular weight of 437.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-hydroxy-2-[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-N-(2,2,2-trifluoroacetyl)anilino]-3-methylbutanamide is sourced from PubChem (CID 118237055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).